2,2-dimethyl-4-oxo-4-phenylbutanoic acid

• ChemBase ID: 798090
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: C(=O)(C(CC(=O)c1ccccc1)(C)C)O
• Canonical SMILES: O=C(c1ccccc1)CC(C(=O)O)(C)C
• InChI: InChI=1S/C12H14O3/c1-12(2,11(14)15)8-10(13)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,14,15)
• InChIKey: IGOADEDHOFTRIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-4-oxo-4-phenylbutanoic acid
• IUPAC Traditional name: 2,2-dimethyl-4-oxo-4-phenylbutanoic acid
• Synonyms: 2,2-Dimethyl-4-oxo-4-phenyl-butyric acid

Database IDs

• CAS Number: 15116-34-4

CALCULATED PROPERTIES

• Acid pKa: 4.2198415
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.154831
• LogD (pH = 7.4): -0.5651017
• Log P: 2.4547567
• Molar Refractivity: 56.4296 cm^3
• Polarizability: 21.944035 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%