methyl 3-oxo-4-phenylpentanoate

• ChemBase ID: 62159
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: C(=O)(CC(=O)OC)C(c1ccccc1)C
• Canonical SMILES: COC(=O)CC(=O)C(c1ccccc1)C
• InChI: InChI=1S/C12H14O3/c1-9(10-6-4-3-5-7-10)11(13)8-12(14)15-2/h3-7,9H,8H2,1-2H3
• InChIKey: OGKWBEZBGZPJGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-oxo-4-phenylpentanoate
• IUPAC Traditional name: methyl 3-oxo-4-phenylpentanoate
• Synonyms: 3-Oxo-4-phenyl-pentanoic acid methyl ester

Database IDs

• MDL Number: MFCD15143175
• PubChem SID: 162027898
• PubChem CID: 46949964

CALCULATED PROPERTIES

• Acid pKa: 10.857049
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7550597
• LogD (pH = 7.4): 2.7549102
• Log P: 2.5217285
• Molar Refractivity: 56.6044 cm^3
• Polarizability: 22.213219 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false