3-methyl-2-oxobutanoic acid

• ChemBase ID: 3698
• Molecular Formular: C5H8O3
• Molecular Mass: 116.11522
• Monoisotopic Mass: 116.04734412
• SMILES: CC(C)C(=O)C(=O)O
• Canonical SMILES: CC(C(=O)C(=O)O)C
• InChI: InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)
• InChIKey: QHKABHOOEWYVLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-oxobutanoic acid
• IUPAC Traditional name: α-oxoisovalerate; α-ketoisovalerate
• Synonyms: 2-Keto-3-methylbutyric acid; 2-Ketovaline; 3-Methyl-2-oxobutanoic acid; 3-Methyl-2-oxobutyric acid; alpha-Ketovaline; 3-Methyl-2-oxobutanoate; 2-Oxo-3-methylbutanoate; 2-Oxoisovalerate; 2-Oxoisopentanoate; Alpha-ketoisovalerate; 2-Ketoisovaleric acid; α-Ketovaline; Alpha-Ketoisovaleric acid; 3-Methyl-2-oxobutanoic acid

Database IDs

• CAS Number: 759-05-7
• MDL Number: MFCD00040427
• PubChem SID: 160967136; 46508074
• PubChem CID: 49
• CHEBI ID: 16530
• CHEMBL: 146554
• Chemspider ID: 48
• DrugBank ID: DB04074
• KEGG ID: C00141
• Wikipedia Title: Alpha-Ketoisovaleric_acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3715856
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8053445
• LogD (pH = 7.4): -2.1005332
• Log P: 1.309396
• Molar Refractivity: 27.1911 cm^3
• Polarizability: 10.62324 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.49
• LOG S: -0.59
• Solubility (Water): 3.02e+01 g/l

PROPERTIES

Product Information

• Purity: 95+%

DETAILS

DrugBank - DB04074

Drug information: experimental