Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01010006
Common NameCaproic acid (W)
Systematic NameHexanoic acid
SynonymsCapronic acid; C6:0; Butylacetic acid; Pentylformic acid
Exact Mass
116.0837 (neutral)    Calculate m/z:
FormulaC6H12O2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassStraight chain fatty acids [FA0101]
LIPIDBANK IDDFA0006
PubChem Compound ID (CID)8892
KEGG IDC01585
HMDB IDHMDB00535
CHEBI ID30776
PlantFA ID10015
InChIKeyFUZZWVXGSFPDMH-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)
SMILESCCCCCC(O)=O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms8Rings0Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
127.30Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP1.65Molar
Refractivity
31.78    
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