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

• ChemBase ID: 75226
• Molecular Formular: C13H16O5
• Molecular Mass: 252.26314
• Monoisotopic Mass: 252.09977361
• SMILES: O(c1cc(cc(c1OC)OC)/C=C/C(=O)OC)C
• Canonical SMILES: COC(=O)/C=C/c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C13H16O5/c1-15-10-7-9(5-6-12(14)17-3)8-11(16-2)13(10)18-4/h5-8H,1-4H3
• InChIKey: KLXHCGFNNUQTEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate; methyl (2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
• IUPAC Traditional name: methyl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate; methyl (2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
• Synonyms: Methyl trans-3-(3,4,5-trimethoxyphenyl)prop-2-enoate; Methyl (2E)-3-(3,4,5-trimethoxyphenyl)acrylate; Methyl trans-3,4,5-trimethoxycinnamate; Methyl 3,4,5-trimethoxycinnamate

Database IDs

• CAS Number: 20329-96-8; 7560-49-8
• MDL Number: MFCD03614740
• PubChem SID: 162040144
• PubChem CID: 735846

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0422997
• LogD (pH = 7.4): 2.0422997
• Log P: 2.0422997
• Molar Refractivity: 67.2186 cm^3
• Polarizability: 25.87333 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Safety Information

• Storage Warning: Harmful