Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01060212
Common Name7-Formylheptanoic acid
Systematic Name8-oxo-Octanoic acid
SynonymsOctanoic acid, 8-oxo-
Exact Mass
158.0943 (neutral)    Calculate m/z:
FormulaC8H14O3
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassOxo fatty acids [FA0106]
PubChem CID70246
PlantFA ID10755
InChIKeyUEXYJHLCLUYOFA-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C8H14O3/c9-7-5-3-1-2-4-6-8(10)11/h7H,1-6H2,(H,10,11)
SMILESC(CCCCCCC=O)(=O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms11Rings0Aromatic Rings0Rotatable Bonds7
 van der Waals
Molecular Volume
168.05Topological Polar
Surface Area
54.37Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP1.61Molar
Refractivity
41.40