Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01030010
Common Nameγ-hexenoic acid
Systematic Name4-hexenoic acid
SynonymsC6:1n-2
Exact Mass
114.0681 (neutral)    Calculate m/z:
FormulaC6H10O2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassUnsaturated fatty acids [FA0103]
LIPIDBANK IDDFA0049
PubChem Compound ID (CID)638127
CHEBI ID38356
InChIKeyNIDHFQDUBOVBKZ-NSCUHMNNSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h2-3H,4-5H2,1H3,(H,7,8)/b3-2+
SMILESC/C=C/CCC(O)=O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms8Rings0Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
124.66Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP1.43Molar
Refractivity
31.68    
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