ethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

• ChemBase ID: 797016
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: C(=O)(OCC)C=Cc1cc(c(cc1)O)OC
• Canonical SMILES: CCOC(=O)C=Cc1ccc(c(c1)OC)O
• InChI: InChI=1S/C12H14O4/c1-3-16-12(14)7-5-9-4-6-10(13)11(8-9)15-2/h4-8,13H,3H2,1-2H3
• InChIKey: ATJVZXXHKSYELS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• IUPAC Traditional name: ethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• Synonyms: Ethyl 3-(4-hydroxy-3-Methoxyphenyl)acrylate

Database IDs

• CAS Number: 4046-02-0

CALCULATED PROPERTIES

• Acid pKa: 9.867808
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4108665
• LogD (pH = 7.4): 2.4094183
• Log P: 2.410885
• Molar Refractivity: 61.0217 cm^3
• Polarizability: 23.263937 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%