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

• ChemBase ID: 84718
• Molecular Formular: C13H16O4
• Molecular Mass: 236.26374
• Monoisotopic Mass: 236.10485899
• SMILES: O=C(/C=C/c1ccc(c(c1)OC)OC)OCC
• Canonical SMILES: CCOC(=O)/C=C/c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C13H16O4/c1-4-17-13(14)8-6-10-5-7-11(15-2)12(9-10)16-3/h5-9H,4H2,1-3H3
• InChIKey: SUFLQJBENWTBOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00442775
• PubChem SID: 162071834
• PubChem CID: 5712099

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5567791
• LogD (pH = 7.4): 2.5567791
• Log P: 2.5567791
• Molar Refractivity: 65.504 cm^3
• Polarizability: 25.17166 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true