Record Information
Version1.0
Creation date2010-04-08 22:05:36 UTC
Update date2019-11-26 02:58:18 UTC
Primary IDFDB002994
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-Methyl-5-pentyl-2-furanundecanoic acid
Description3-Methyl-5-pentyl-2-furanundecanoic acid belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Based on a literature review a significant number of articles have been published on 3-Methyl-5-pentyl-2-furanundecanoic acid.
CAS Number57818-37-8
Structure
Thumb
Synonyms
SynonymSource
3-Methyl-5-pentyl-2-furanundecanoateGenerator
F5 acidHMDB
F5 Furan fatty acidHMDB
MonoMe(11,5)HMDB
11-(3-Methyl-5-pentylfuran-2-yl)-undecanoateGenerator
F5 Aciddb_source
Predicted Properties
PropertyValueSource
Water Solubility0.0024 g/LALOGPS
logP6.89ALOGPS
logP7.09ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)4.95ChemAxon
pKa (Strongest Basic)-1.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area50.44 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity99.84 m³·mol⁻¹ChemAxon
Polarizability43.43 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC21H36O3
IUPAC name11-(3-methyl-5-pentylfuran-2-yl)undecanoic acid
InChI IdentifierInChI=1S/C21H36O3/c1-3-4-11-14-19-17-18(2)20(24-19)15-12-9-7-5-6-8-10-13-16-21(22)23/h17H,3-16H2,1-2H3,(H,22,23)
InChI KeyQDTBMEGPXZUECM-UHFFFAOYSA-N
Isomeric SMILESCCCCCC1=CC(C)=C(CCCCCCCCCCC(O)=O)O1
Average Molecular Weight336.5087
Monoisotopic Molecular Weight336.266445018
Classification
Description Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentLong-chain fatty acids
Alternative Parents
Substituents
  • Long-chain fatty acid
  • Furanoid fatty acid
  • Heterocyclic fatty acid
  • Furan
  • Heteroaromatic compound
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Oxacycle
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

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 CompositionC 74.95%; H 10.78%; O 14.26%DFC
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-MS3-Methyl-5-pentyl-2-furanundecanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-4390000000-56ff0bd328bac78c4591Spectrum
Predicted GC-MS3-Methyl-5-pentyl-2-furanundecanoic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0096-8494000000-ae4a1225e5e196849102Spectrum
Predicted GC-MS3-Methyl-5-pentyl-2-furanundecanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kr-0129000000-9352f0465a5b910a2c7dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-102c-5963000000-f1e573117c7c6686c7c0Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9830000000-a26f0461fc3d93e349baSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0019000000-353225c580b04740690fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000l-2598000000-b3614320f3e5427e351cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9750000000-2e3a853e046827869a6cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0gbi-0319000000-0d8b17479754db05d646Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uxr-6649000000-bd78ff2d8d826de06822Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9300000000-1d89d3510afabae2013cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0009000000-05ec7832d75f9dc7e9d7Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kr-0139000000-5f9c4349d6beb5680d35Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01oy-5950000000-404792621a0294c29a6eSpectrum
NMRNot Available
ChemSpider ID9231983
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID11056824
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31005
CRC / DFC (Dictionary of Food Compounds) IDCPT70-G:CPT70-G
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
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
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference