2-(2-methyl-3-oxobutan-2-yl)propanedioic acid

• ChemBase ID: 119114
• Molecular Formular: C8H12O5
• Molecular Mass: 188.17788
• Monoisotopic Mass: 188.06847348
• SMILES: C(C(C(=O)C)(C)C)(C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)C(C(C(=O)C)(C)C)C(=O)O
• InChI: InChI=1S/C8H12O5/c1-4(9)8(2,3)5(6(10)11)7(12)13/h5H,1-3H3,(H,10,11)(H,12,13)
• InChIKey: PXLBCRXFFXVBRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-3-oxobutan-2-yl)propanedioic acid
• IUPAC Traditional name: 2-(2-methyl-3-oxobutan-2-yl)propanedioic acid
• Synonyms: 2-(2-methyl-3-oxobutan-2-yl)malonic acid

Database IDs

• PubChem SID: 162107314
• PubChem CID: 763064

CALCULATED PROPERTIES

• Acid pKa: 2.4972298
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1649578
• LogD (pH = 7.4): -3.6802115
• Log P: 0.764822
• Molar Refractivity: 42.4553 cm^3
• Polarizability: 16.760836 Å^3
• Polar Surface Area: 91.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true