2-methyl-3-(4-methylphenyl)propanoic acid

• ChemBase ID: 248183
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: C(=O)(C(Cc1ccc(cc1)C)C)O
• Canonical SMILES: CC(C(=O)O)Cc1ccc(cc1)C
• InChI: InChI=1S/C11H14O2/c1-8-3-5-10(6-4-8)7-9(2)11(12)13/h3-6,9H,7H2,1-2H3,(H,12,13)
• InChIKey: ZJBQYRLHEYPLEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00796497
• PubChem SID: 164304093
• PubChem CID: 4613139

CALCULATED PROPERTIES

• Acid pKa: 4.861754
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.384372
• LogD (pH = 7.4): 0.6146668
• Log P: 3.1119704
• Molar Refractivity: 51.5823 cm^3
• Polarizability: 19.965218 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.711

Product Information

• Purity: 95%