ethyl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate

• ChemBase ID: 83917
• Molecular Formular: C14H18O5
• Molecular Mass: 266.28972
• Monoisotopic Mass: 266.11542368
• SMILES: O=C(/C=C/c1cc(c(c(c1)OC)OC)OC)OCC
• Canonical SMILES: CCOC(=O)/C=C/c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C14H18O5/c1-5-19-13(15)7-6-10-8-11(16-2)14(18-4)12(9-10)17-3/h6-9H,5H2,1-4H3
• InChIKey: WZFPTWWCXRADLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00017276
• PubChem SID: 162071033
• PubChem CID: 5709375

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3991077
• LogD (pH = 7.4): 2.3991077
• Log P: 2.3991077
• Molar Refractivity: 71.9672 cm^3
• Polarizability: 27.707628 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true