Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01060008
Common Name3-keto-n-caproic acid
Systematic Name3-oxo-hexanoic acid
Synonyms-
Exact Mass
130.0630 (neutral)    Calculate m/z:
FormulaC6H10O3
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassOxo fatty acids [FA0106]
LIPIDBANK IDDFA0392
PubChem CID439658
HMDB IDHMDB0010717
CHEBI ID28422
InChIKeyBDCLDNALSPBWPQ-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C6H10O3/c1-2-3-5(7)4-6(8)9/h2-4H2,1H3,(H,8,9)
SMILESC(C)CC(=O)CC(=O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms9Rings0Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
133.45Topological Polar
Surface Area
54.37Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP0.83Molar
Refractivity
32.17