Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01060193
Common Name2-methyl-3-oxo-propanoic acid
Systematic Name2-methyl-3-oxo-propanoic acid
Synonyms-
Exact Mass
102.0317 (neutral)    Calculate m/z:
FormulaC4H6O3
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassOxo fatty acids [FA0106]
Alternative ClassesBranched fatty acids[FA0102]
PubChem CID296
HMDB IDHMDB0001172
InChIKeyVOKUMXABRRXHAR-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C4H6O3/c1-3(2-5)4(6)7/h2-3H,1H3,(H,6,7)
SMILESC(=O)(O)C(C)C=O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms7Rings0Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
98.85Topological Polar
Surface Area
54.37Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP-0.09Molar
Refractivity
22.86