Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01030023
Common Nametrans-δ-octenoic acid
Systematic Name5E-octenoic acid
Synonymstrans-5-octenoic acid; C8:1n-3
Exact Mass
142.0994 (neutral)    Calculate m/z:
FormulaC8H14O2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassUnsaturated fatty acids [FA0103]
LIPIDBANK IDDFA0062
PubChem Compound ID (CID)5282719
InChIKeyRRGOKSYVAZDNKR-ONEGZZNKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h3-4H,2,5-7H2,1H3,(H,9,10)/b4-3+
SMILESCC/C=C/CCCC(O)=O
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