Structure database (LMSD)

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LM IDLMFA01060017
Common Name3-keto-n-caprylic acid
Systematic Name3-oxo-octanoic acid
Synonyms-
Exact Mass
158.0943 (neutral)    Calculate m/z:
FormulaC8H14O3
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassOxo fatty acids [FA0106]
LIPIDBANK IDDFA0401
PubChem CID128859
HMDB IDHMDB0010721
CHEBI ID44680
InChIKeyFWNRRWJFOZIGQZ-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C8H14O3/c1-2-3-4-5-7(9)6-8(10)11/h2-6H2,1H3,(H,10,11)
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SMILES
C(CCC)CC(=O)CC(=O)O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms11Rings0Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
168.05Topological Polar
Surface Area
54.37Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP1.61Molar
Refractivity
41.40