Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01020277
Common Name3-hydroxy-3-methyl-2-oxo-butanoic acid
Systematic Name3-hydroxy-3-methyl-2-oxo-butanoic acid
Synonyms-
Exact Mass
132.0423 (neutral)    Calculate m/z:
FormulaC5H8O4
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassBranched fatty acids [FA0102]
Alternative ClassesOxo fatty acids[FA0106], Hydroxy fatty acids[FA0105]
PubChem CID440248
KEGG IDC04181
CHEBI ID17667
InChIKeyDNOPJXBPONYBLB-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C5H8O4/c1-5(2,9)3(6)4(7)8/h9H,1-2H3,(H,7,8)
SMILESC(=O)(C(=O)O)C(O)(C)C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms9Rings0Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
124.94Topological Polar
Surface Area
74.60Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP-0.30Molar
Refractivity
29.45