Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01020076
Common NameIsocaproic acid
Systematic Name4-methyl-pentanoic acid
SynonymsIsohexanoic acid
Exact Mass
116.0837 (neutral)    Calculate m/z:
FormulaC6H12O2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassBranched fatty acids [FA0102]
LIPIDBANK IDDFA7044
PubChem CID12587
HMDB IDHMDB0000689
PlantFA ID10198
InChIKeyFGKJLKRYENPLQH-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
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SMILES
CC(C)CCC(=O)O
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MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms8Rings0Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
127.30Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP1.51Molar
Refractivity
31.71