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

• ChemBase ID: 35469
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: C(=C\C(=O)O)/c1c(cc(cc1)OCC)OC
• Canonical SMILES: CCOc1ccc(c(c1)OC)/C=C/C(=O)O
• InChI: InChI=1S/C12H14O4/c1-3-16-10-6-4-9(5-7-12(13)14)11(8-10)15-2/h4-8H,3H2,1-2H3,(H,13,14)/b7-5+
• InChIKey: VCIIWZZZNHYZFT-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027296
• PubChem SID: 160998776
• PubChem CID: 25219686

CALCULATED PROPERTIES

• Acid pKa: 3.757122
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4339348
• LogD (pH = 7.4): -1.1039984
• Log P: 2.1775517
• Molar Refractivity: 60.7349 cm^3
• Polarizability: 23.085678 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false