Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01060033
Common Name9-oxo capric acid
Systematic Name9-oxo-decanoic acid
Synonyms-
Exact Mass
186.1256 (neutral)    Calculate m/z:
FormulaC10H18O3
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassOxo fatty acids [FA0106]
LIPIDBANK IDDFA0417
PubChem CID15016
PlantFA ID10759
InChIKeyBYFKKNYEIXWOQO-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C10H18O3/c1-9(11)7-5-3-2-4-6-8-10(12)13/h2-8H2,1H3,(H,12,13)
SMILESC(CCCC(=O)C)CCCC(=O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms13Rings0Aromatic Rings0Rotatable Bonds8
 van der Waals
Molecular Volume
202.65Topological Polar
Surface Area
54.37Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP2.39Molar
Refractivity
50.64