(2E)-3-(2-methoxy-5-methylphenyl)prop-2-enoic acid

• ChemBase ID: 249810
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: C(=C\C(=O)O)/c1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1/C=C/C(=O)O)C
• InChI: InChI=1S/C11H12O3/c1-8-3-5-10(14-2)9(7-8)4-6-11(12)13/h3-7H,1-2H3,(H,12,13)/b6-4+
• InChIKey: JYHRDALEIAZLHY-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2-methoxy-5-methylphenyl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(2-methoxy-5-methylphenyl)prop-2-enoic acid
• Synonyms: (2E)-3-(2-methoxy-5-methylphenyl)acrylic acid

Database IDs

• CAS Number: 103986-76-1
• MDL Number: MFCD07323206
• PubChem SID: 164305720
• PubChem CID: 5375269

CALCULATED PROPERTIES

• Acid pKa: 4.273948
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2428697
• LogD (pH = 7.4): -0.48996964
• Log P: 2.4918363
• Molar Refractivity: 54.5643 cm^3
• Polarizability: 20.477507 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 143°C
• Hydrophobicity(logP): 2.657

Product Information

• Purity: 95%