methyl 3-(3,4,5-trimethoxyphenyl)propanoate

• ChemBase ID: 86123
• Molecular Formular: C13H18O5
• Molecular Mass: 254.27902
• Monoisotopic Mass: 254.11542368
• SMILES: O=C(CCc1cc(c(c(c1)OC)OC)OC)OC
• Canonical SMILES: COC(=O)CCc1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C13H18O5/c1-15-10-7-9(5-6-12(14)17-3)8-11(16-2)13(10)18-4/h7-8H,5-6H2,1-4H3
• InChIKey: KCQHYTFTCZDNMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(3,4,5-trimethoxyphenyl)propanoate
• IUPAC Traditional name: methyl 3-(3,4,5-trimethoxyphenyl)propanoate
• Synonyms: methyl 3-(3,4,5-trimethoxyphenyl)propanoate

Database IDs

• MDL Number: MFCD00027547
• PubChem SID: 162073239
• PubChem CID: 2797678

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.728443
• LogD (pH = 7.4): 1.728443
• Log P: 1.728443
• Molar Refractivity: 66.1253 cm^3
• Polarizability: 26.050001 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true