Record Information
Version1.0
Creation date2010-04-08 22:08:31 UTC
Update date2018-05-28 23:22:41 UTC
Primary IDFDB009327
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameN-3,7-Dimethyl-2,6-octadienylcyclopropylcarboxamide
DescriptionN-3,7-Dimethyl-2,6-octadienylcyclopropylcarboxamide belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain. N-3,7-Dimethyl-2,6-octadienylcyclopropylcarboxamide is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS Number744251-93-2
Structure
Thumb
Synonyms
SynonymSource
N-[(2Z)-3,7-Dimethylocta-2,6-dienyl]cyclopropanecarboxamideHMDB
N-[(2E)-3,7-Dimethylocta-2,6-dien-1-yl]cyclopropanecarboximidateGenerator
N-[(2Z)-3,7-dimethylocta-2,6-dienyl]cyclopropanecarboxamidebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.086 g/LALOGPS
logP3.83ALOGPS
logP2.99ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)16.22ChemAxon
pKa (Strongest Basic)-0.59ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.1 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity69.68 m³·mol⁻¹ChemAxon
Polarizability27.55 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC14H23NO
IUPAC nameN-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]cyclopropanecarboxamide
InChI IdentifierInChI=1S/C14H23NO/c1-11(2)5-4-6-12(3)9-10-15-14(16)13-7-8-13/h5,9,13H,4,6-8,10H2,1-3H3,(H,15,16)/b12-9+
InChI KeyUKNMSFRSBQONET-FMIVXFBMSA-N
Isomeric SMILESCC(C)=CCC\C(C)=C\CNC(=O)C1CC1
Average Molecular Weight221.3385
Monoisotopic Molecular Weight221.177964363
Classification
Description Belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentMonocyclic monoterpenoids
Alternative Parents
Substituents
  • Monocyclic monoterpenoid
  • Cyclopropanecarboxylic acid or derivatives
  • 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 homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
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-MSN-3,7-Dimethyl-2,6-octadienylcyclopropylcarboxamide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-014l-9300000000-8b6134db22152ed4fb17Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-4890000000-9a9b0f09a14a5bc124b2Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014r-9610000000-2cc88c42b780bc084c4bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9100000000-d4d872c9b12b5df72875Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-1190000000-8fcef029e1f9b2c8c37bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9770000000-89b8b1256ed3ed4aed15Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9200000000-34925186fd61da40e7d6Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0190000000-035fbe2146db96e545d4Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00dl-9540000000-e8a520e7dfabc8a6c809Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9300000000-66697a9f4ecf9f1dd5ccSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01bc-9120000000-ef2f76d44af2e27f8446Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-9000000000-e7a66179b3922de5d61bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9000000000-115570d33c8ea120bab7Spectrum
NMRNot Available
ChemSpider ID9833352
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID11658617
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32240
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID1011
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1593721
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 / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
roasted
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
meaty
  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