methyl 2-methyl-3-oxo-4-phenylbutanoate

• ChemBase ID: 237698
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: C(C(=O)Cc1ccccc1)(C(=O)OC)C
• Canonical SMILES: COC(=O)C(C(=O)Cc1ccccc1)C
• InChI: InChI=1S/C12H14O3/c1-9(12(14)15-2)11(13)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
• InChIKey: INPKOMXDGYJZDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-methyl-3-oxo-4-phenylbutanoate
• IUPAC Traditional name: methyl 2-methyl-3-oxo-4-phenylbutanoate
• Synonyms: methyl 2-methyl-3-oxo-4-phenylbutanoate

Database IDs

• MDL Number: MFCD16076992
• PubChem SID: 164293608
• PubChem CID: 12442578

CALCULATED PROPERTIES

• Acid pKa: 11.473239
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7550614
• LogD (pH = 7.4): 2.7550254
• Log P: 2.5217285
• Molar Refractivity: 56.6044 cm^3
• Polarizability: 22.213654 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.728

Product Information

• Purity: 95%