4-hydroxy-3,3-dimethyl-2-oxobutanoic acid

• ChemBase ID: 3442
• Molecular Formular: C6H10O4
• Molecular Mass: 146.1412
• Monoisotopic Mass: 146.0579088
• SMILES: CC(C)(CO)C(=O)C(=O)O
• Canonical SMILES: OCC(C(=O)C(=O)O)(C)C
• InChI: InChI=1S/C6H10O4/c1-6(2,3-7)4(8)5(9)10/h7H,3H2,1-2H3,(H,9,10)
• InChIKey: PKVVTUWHANFMQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3,3-dimethyl-2-oxobutanoic acid
• IUPAC Traditional name: ketopantoic acid
• Synonyms: 2-Dehydropantoate

Database IDs

• PubChem SID: 160966881; 46505202
• PubChem CID: 38

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2453938
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6499289
• LogD (pH = 7.4): -2.8524723
• Log P: 0.58463925
• Molar Refractivity: 33.4668 cm^3
• Polarizability: 13.13477 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.35
• LOG S: -0.13
• Solubility (Water): 1.09e+02 g/l

DETAILS

DrugBank - DB03795

Drug information: experimental