Record Information
Version1.0
Creation date2011-09-21 00:08:20 UTC
Update date2015-07-21 06:56:58 UTC
Primary IDFDB022089
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name5Z-Tetradecenoic acid
Description5-Tetradecenoic acid, also known as 5-tetradecenoate or physeterate, 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. 5-Tetradecenoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
CAS Number5684-70-8
Structure
Thumb
Synonyms
SynonymSource
5-TetradecenoateGenerator
PhyseterateHMDB
Physeteric acidHMDB
PhysoterateHMDB
Physoteric acidHMDB
(5E)-5-Tetradecenoic acidHMDB
(e)-5-Tetradecenoic acidHMDB
C14:1W9HMDB
FA(14:1(5E))HMDB
FA(14:1n9)HMDB
trans-5-Tetradecenoic acidHMDB
5-Tetradecenoic acidHMDB
(5Z)- 5-Tetradecenoatehmdb
(5Z)- 5-Tetradecenoic acidhmdb
(Z)-5-Tetradecenoatehmdb
(Z)-5-Tetradecenoic acidhmdb
5Z-Tetradecenoatehmdb
5Z-Tetradecenoic acidhmdb
cis-5-Tetradecenoatehmdb
cis-5-Tetradecenoic acidhmdb
cis-D5-Tetradecenoatehmdb
cis-D5-Tetradecenoic acidhmdb
Predicted Properties
PropertyValueSource
Water Solubility0.0018 g/LALOGPS
logP5.77ALOGPS
logP5.01ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)4.89ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity69 m³·mol⁻¹ChemAxon
Polarizability29.14 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC14H26O2
IUPAC name(5E)-tetradec-5-enoic acid
InChI IdentifierInChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h9-10H,2-8,11-13H2,1H3,(H,15,16)/b10-9+
InChI KeyAFGUVBVUFZMJMX-MDZDMXLPSA-N
Isomeric SMILESCCCCCCCC\C=C\CCCC(O)=O
Average Molecular Weight226.355
Monoisotopic Molecular Weight226.193280076
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
  • Unsaturated fatty acid
  • Straight chain fatty acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
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
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f6x-9500000000-0b0af7482ba8816cc6abJSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0g7r-9320000000-cb804ee15a90c6b4b818JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0290000000-7a4f23ca69ff41d25e22JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a7i-5930000000-871f7b73a233ffe1c48fJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9500000000-b88980b220617e7a4981JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0190000000-7f930e0e03b1fa3a9fd4JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-057i-1390000000-353787f26fcfb5c6dd0bJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9400000000-53c75124447efe309e95JSpectraViewer
ChemSpider ID4471825
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5312400
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB00521
CRC / DFC (Dictionary of Food Compounds) IDNot Available
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