Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01030020
Common Nametrans-β-octenoic acid
Systematic Name3E-octenoic acid
Synonymstrans-3-octenoic acid; C8:1n-5
Exact Mass
142.0994 (neutral)    Calculate m/z:
FormulaC8H14O2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassUnsaturated fatty acids [FA0103]
LIPIDBANK IDDFA0059
PubChem CID5282716
InChIKeyIWPOSDLLFZKGOW-AATRIKPKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h5-6H,2-4,7H2,1H3,(H,9,10)/b6-5+
SMILESC(CCC)/C=C/CC(=O)O
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms10Rings0Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
159.26Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP2.21Molar
Refractivity
40.92