(2E)-3-(4-methoxy-3-methylphenyl)prop-2-enoic acid

• ChemBase ID: 311405
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: C(=O)(/C=C/c1cc(c(cc1)OC)C)O
• Canonical SMILES: COc1ccc(cc1C)/C=C/C(=O)O
• InChI: InChI=1S/C11H12O3/c1-8-7-9(4-6-11(12)13)3-5-10(8)14-2/h3-7H,1-2H3,(H,12,13)/b6-4+
• InChIKey: KBEPQVCZYNPZHN-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 175675-62-4
• MDL Number: MFCD03002824

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.233552
• LogD (pH = 7.4): -0.4970488
• Log P: 2.4918363
• Molar Refractivity: 54.5643 cm^3
• Polarizability: 20.476746 Å^3
• Polar Surface Area: 46.53 Å^2