(2E)-3-(2-methoxyphenyl)but-2-enoic acid

• ChemBase ID: 269085
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: C(=C\C(=O)O)(/c1c(OC)cccc1)\C
• Canonical SMILES: COc1ccccc1/C(=C/C(=O)O)/C
• InChI: InChI=1S/C11H12O3/c1-8(7-11(12)13)9-5-3-4-6-10(9)14-2/h3-7H,1-2H3,(H,12,13)/b8-7+
• InChIKey: UWTDXUCLTQHOJU-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2-methoxyphenyl)but-2-enoic acid
• IUPAC Traditional name: (2E)-3-(2-methoxyphenyl)but-2-enoic acid
• Synonyms: 3-(2-methoxyphenyl)but-2-enoic acid

Database IDs

• MDL Number: MFCD11172851
• PubChem SID: 164324995
• PubChem CID: 14871978

CALCULATED PROPERTIES

• Acid pKa: 4.2209077
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9788909
• LogD (pH = 7.4): -0.74131256
• Log P: 2.2778096
• Molar Refractivity: 53.8051 cm^3
• Polarizability: 20.553434 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83°C
• Hydrophobicity(logP): 2.557

Product Information

• Purity: 95%