ethyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

• ChemBase ID: 283984
• Molecular Formular: C13H16O5
• Molecular Mass: 252.26314
• Monoisotopic Mass: 252.09977361
• SMILES: c1(c(cc(/C=C/C(=O)OCC)cc1OC)OC)O
• Canonical SMILES: CCOC(=O)/C=C/c1cc(OC)c(c(c1)OC)O
• InChI: InChI=1S/C13H16O5/c1-4-18-12(14)6-5-9-7-10(16-2)13(15)11(8-9)17-3/h5-8,15H,4H2,1-3H3
• InChIKey: DMQNLOWHFHPWEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
• IUPAC Traditional name: ethyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
• Synonyms: ethyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

Database IDs

• MDL Number: MFCD06204678
• PubChem SID: 180669515
• PubChem CID: 6439771

CALCULATED PROPERTIES

• Acid pKa: 9.288785
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2531435
• LogD (pH = 7.4): 2.24768
• Log P: 2.2532136
• Molar Refractivity: 67.4849 cm^3
• Polarizability: 25.803804 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82°C
• Hydrophobicity(logP): 1.959

Product Information

• Purity: 95%