2-methyl-3-oxopropanoic acid

• ChemBase ID: 125278
• Molecular Formular: C4H6O3
• Molecular Mass: 102.08864
• Monoisotopic Mass: 102.03169405
• SMILES: O=CC(C(=O)O)C
• Canonical SMILES: O=CC(C(=O)O)C
• InChI: InChI=1S/C4H6O3/c1-3(2-5)4(6)7/h2-3H,1H3,(H,6,7)
• InChIKey: VOKUMXABRRXHAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-oxopropanoic acid
• IUPAC Traditional name: methylmalonate semialdehyde
• Synonyms: 2-Methyl-3-oxopropanoic acid; Methylmalonate semialdehyde

Database IDs

• CAS Number: 6236-08-4
• PubChem SID: 162219628
• PubChem CID: 296
• CHEBI ID: 16256
• Chemspider ID: 290
• KEGG ID: C00349
• Wikipedia Title: 2-Methyl-3-oxopropanoic_acid

CALCULATED PROPERTIES

• Acid pKa: 3.983844
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4717462
• LogD (pH = 7.4): -3.1150105
• Log P: 0.053252757
• Molar Refractivity: 22.6369 cm^3
• Polarizability: 8.816896 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true