(2E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoic acid

• ChemBase ID: 234314
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: C(=O)(/C=C/c1cc(c(cc1)OC)OCC)O
• Canonical SMILES: CCOc1cc(/C=C/C(=O)O)ccc1OC
• InChI: InChI=1S/C12H14O4/c1-3-16-11-8-9(5-7-12(13)14)4-6-10(11)15-2/h4-8H,3H2,1-2H3,(H,13,14)/b7-5+
• InChIKey: OBWBKPZBQCSHTL-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02256157
• PubChem SID: 164290224
• PubChem CID: 2098044

CALCULATED PROPERTIES

• Acid pKa: 3.9750338
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.64408594
• LogD (pH = 7.4): -0.9956628
• Log P: 2.1775517
• Molar Refractivity: 60.7349 cm^3
• Polarizability: 23.085718 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 2.426

Product Information

• Purity: 95%