2-methyl-3-(4-methylphenyl)prop-2-enoic acid

• ChemBase ID: 248195
• Molecular Formular: C11H12O2
• Molecular Mass: 176.21178
• Monoisotopic Mass: 176.08372962
• SMILES: C(=C\c1ccc(cc1)C)(/C(=O)O)\C
• Canonical SMILES: C/C(=C\c1ccc(cc1)C)/C(=O)O
• InChI: InChI=1S/C11H12O2/c1-8-3-5-10(6-4-8)7-9(2)11(12)13/h3-7H,1-2H3,(H,12,13)
• InChIKey: OPOOYZXNEUXLBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00227936
• PubChem SID: 164304105
• PubChem CID: 5894331

CALCULATED PROPERTIES

• Acid pKa: 4.842525
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3017876
• LogD (pH = 7.4): 0.53039634
• Log P: 3.0450583
• Molar Refractivity: 52.4582 cm^3
• Polarizability: 19.797483 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.047

Product Information

• Purity: 95%