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Showing Compound (2E,4E)-Decadienoic isobutylamide (FDB002929)

Record Information
Version1.0
Creation date2010-04-08 22:05:35 UTC
Update date2019-11-26 02:58:10 UTC
Primary IDFDB002929
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(2E,4E)-Decadienoic isobutylamide
Description(E,E)-2,4-Decadienoic isobutylamide belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage. Thus, (e,e)-2,4-decadienoic isobutylamide is considered to be a fatty amide. Based on a literature review very few articles have been published on (E,E)-2,4-Decadienoic isobutylamide.
CAS Number18836-52-7
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
(2E,4E)-N-Isobutyl-2,4-decadienamideHMDB
(e,e)-N-(2-Methylpropyl)-2,4-decadienamideHMDB
(e,e)-N-Isobutyl-2,4-decadienamideHMDB
N-(2-Methylpropyl)-(2E,4E)-2,4-decadienamideHMDB
N-(2-Methylpropyl)-(e,e)-2,4-decadienamideHMDB
N-(2-Methylpropyl)-2,4-decadienamideHMDB
N-Isobutyl-(e,e)-2,4-decadienamideHMDB
N-Isobutyldeca-trans-2,trans-4-dienamideHMDB
N-Isobutyldeca-trans-2-trans-4-dienamideHMDB
PellitorinHMDB
PellitorineHMDB
Pellitorine (6ci)HMDB
trans-PellitorinHMDB
(2E,4E)-N-isobutyl-2,4-decadienamidebiospider
(E,E)-N-(2-Methylpropyl)-2,4-decadienamidebiospider
(E,E)-N-Isobutyl-2,4-decadienamidebiospider
2,4-Decadienamide, N-(2-methylpropyl)-, (2E,4E)-biospider
2,4-Decadienamide, N-(2-methylpropyl)-, (E,E)-biospider
2,4-Decadienamide, N-isobutyl-, (E,E)-biospider
N-(2-Methylpropyl)-(2e,4e)-2,4-decadienamideHMDB
N-(2-Methylpropyl)-2,4-Decadienamidebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.003 g/LALOGPS
logP4.98ALOGPS
logP4.71ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)8.54ChemAxon
pKa (Strongest Basic)5.94ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area32.59 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity72.67 m³·mol⁻¹ChemAxon
Polarizability28.43 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC14H25NO
IUPAC name(Z,2E,4Z)-N-(2-methylpropyl)deca-2,4-dienimidic acid
InChI IdentifierInChI=1S/C14H25NO/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3/h8-11,13H,4-7,12H2,1-3H3,(H,15,16)/b9-8-,11-10+
InChI KeyMAGQQZHFHJDIRE-QNRZBPGKSA-N
Isomeric SMILESCCCCC\C=C/C=C/C(/O)=N/CC(C)C
Average Molecular Weight223.3544
Monoisotopic Molecular Weight223.193614427
Classification
Description Belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty amides
Direct ParentN-acyl amines
Alternative Parents
Substituents
  • N-acyl-amine
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionC 75.28%; H 11.28%; N 6.27%; O 7.16%DFC
Melting PointMp 90-95°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS(2E,4E)-Decadienoic isobutylamide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0pb9-8900000000-5a3ffabd7640b8a20589Spectrum
Predicted GC-MS(2E,4E)-Decadienoic isobutylamide, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0ab9-6190000000-f5116065ce93702750ddSpectrum
Predicted GC-MS(2E,4E)-Decadienoic isobutylamide, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-9130000000-7fae23a78251bf7bd4f72016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9100000000-c9953cd30fb48a5697292016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-3cc24bd9ddb8e27f4a4d2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-1390000000-98c5657fd3011747d0ee2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-4940000000-5a8b547d26e6bacc92262016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00dl-9800000000-223c45153be25f9bb8612016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0190000000-99a9162b378cec1750bf2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-7980000000-53fc5f0ac0f6e901fbfa2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00xr-9300000000-dca7a7c316587d2950ea2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-5590000000-9be25e5a3ad24d5ae5602021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9000000000-479d2bb1e9e64618908d2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-a6873ff8e03899bc15e02021-09-24View Spectrum
NMRNot Available
ChemSpider ID9542995
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID11368078
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB30951
CRC / DFC (Dictionary of Food Compounds) IDCPH08-L:CPH11-H
EAFUS ID1864
Dr. Duke IDPELLITORINE
BIGG IDNot Available
KNApSAcK IDC00028813
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1584141
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / Bioactivities
DescriptorIDDefinitionReference
Cyclooxygenase-1 inhibitor50630 An agent that blocks the activity of cyclooxygenase-1 (COX-1), reducing inflammation and pain. Therapeutically, it is used to manage conditions like arthritis, and as a nonsteroidal anti-inflammatory drug (NSAID) to relieve pain, fever, and inflammation, while minimizing gastrointestinal side effects.DUKE
Cyclooxygenase inhibitor35544 An agent that blocks the activity of cyclooxygenase enzymes, reducing inflammation and pain. Therapeutically, it is used to treat conditions such as arthritis, headaches, and menstrual cramps, by decreasing prostaglandin production, a key mediator of inflammation.DUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
spicy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
herbal
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).