3-methyl-4-oxo-4-phenylbutanoic acid

• ChemBase ID: 273886
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: C(=O)(C(CC(=O)O)C)c1ccccc1
• Canonical SMILES: CC(C(=O)c1ccccc1)CC(=O)O
• InChI: InChI=1S/C11H12O3/c1-8(7-10(12)13)11(14)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,13)
• InChIKey: YBDWBJYRJYONCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-oxo-4-phenylbutanoic acid
• IUPAC Traditional name: 3-methyl-4-oxo-4-phenylbutanoic acid
• Synonyms: 3-methyl-4-oxo-4-phenylbutanoic acid

Database IDs

• MDL Number: MFCD16068284
• PubChem SID: 164329796
• PubChem CID: 12559087

CALCULATED PROPERTIES

• Acid pKa: 4.210432
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.58992475
• LogD (pH = 7.4): -1.127589
• Log P: 1.8987423
• Molar Refractivity: 51.9286 cm^3
• Polarizability: 20.106737 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.564

Product Information

• Purity: 95%