Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01060160
Common Name9-oxo-nonanoic acid
Systematic Name9-oxo-nonanoic acid
Synonyms-
Exact Mass
172.1099 (neutral)    Calculate m/z:
FormulaC9H16O3
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassOxo fatty acids [FA0106]
LIPIDAT ID5993
PubChem CID75704
HMDB IDHMDB0094711
PlantFA ID10757
SWISSLIPIDS IDSLM:000389547
InChIKeyWLGDDELKYAWBBL-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C9H16O3/c10-8-6-4-2-1-3-5-7-9(11)12/h8H,1-7H2,(H,11,12)
SMILESC(CCCCCCCC([H])=O)(=O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms12Rings0Aromatic Rings0Rotatable Bonds8
 van der Waals
Molecular Volume
185.35Topological Polar
Surface Area
54.37Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP2.00Molar
Refractivity
46.02