(2S)-2-hydroxy-2-methyl-3-oxobutanoic acid

• ChemBase ID: 125597
• Molecular Formular: C5H8O4
• Molecular Mass: 132.11462
• Monoisotopic Mass: 132.04225874
• SMILES: O=C(C)C(O)(C(=O)O)C
• Canonical SMILES: CC(=O)C(C(=O)O)(O)C
• InChI: InChI=1S/C5H8O4/c1-3(6)5(2,9)4(7)8/h9H,1-2H3,(H,7,8)/t5-/m0/s1
• InChIKey: NMDWGEGFJUBKLB-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-hydroxy-2-methyl-3-oxobutanoic acid
• IUPAC Traditional name: acetolactic acid
• Synonyms: α-Acetolactate; Acetolactic acid

Database IDs

• CAS Number: 71698-08-3
• PubChem SID: 162219947
• PubChem CID: 440878
• CHEBI ID: 18409
• Chemspider ID: 389710
• Wikipedia Title: Acetolactic_acid

CALCULATED PROPERTIES

• Acid pKa: 3.449393
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.324155
• LogD (pH = 7.4): -3.6737797
• Log P: -0.28388432
• Molar Refractivity: 28.5904 cm^3
• Polarizability: 11.331584 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true