3-(4-methylphenyl)-2-oxopropanoic acid

• ChemBase ID: 259592
• Molecular Formular: C10H10O3
• Molecular Mass: 178.1846
• Monoisotopic Mass: 178.06299418
• SMILES: C(=O)(C(=O)Cc1ccc(cc1)C)O
• Canonical SMILES: O=C(C(=O)O)Cc1ccc(cc1)C
• InChI: InChI=1S/C10H10O3/c1-7-2-4-8(5-3-7)6-9(11)10(12)13/h2-5H,6H2,1H3,(H,12,13)
• InChIKey: PNRQUSIPQQXINE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylphenyl)-2-oxopropanoic acid
• IUPAC Traditional name: 3-(4-methylphenyl)-2-oxopropanoic acid
• Synonyms: 3-(4-methylphenyl)-2-oxopropanoic acid

Database IDs

• MDL Number: MFCD00060324
• PubChem SID: 164315502
• PubChem CID: 1810716

CALCULATED PROPERTIES

• Acid pKa: 3.475953
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3988349
• LogD (pH = 7.4): -0.968799
• Log P: 2.4136353
• Molar Refractivity: 47.7528 cm^3
• Polarizability: 18.21472 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.398

Product Information

• Purity: 95%