methyl (2E)-3-[(E)-3,4,5-trimethoxybenzoyloxy]prop-2-enoate

• ChemBase ID: 41423
• Molecular Formular: C14H16O7
• Molecular Mass: 296.27264
• Monoisotopic Mass: 296.08960285
• SMILES: c1(c(cc(C(=O)O/C=C/C(=O)OC)cc1OC)OC)OC
• Canonical SMILES: COC(=O)/C=C/OC(=O)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C14H16O7/c1-17-10-7-9(8-11(18-2)13(10)20-4)14(16)21-6-5-12(15)19-3/h5-8H,1-4H3/b6-5+
• InChIKey: WBHVFAMRSLOODA-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2E)-3-[(E)-3,4,5-trimethoxybenzoyloxy]prop-2-enoate
• IUPAC Traditional name: methyl (2E)-3-[(E)-3,4,5-trimethoxybenzoyloxy]prop-2-enoate
• Synonyms: 3-Methoxy-3-oxo-1-propenyl 3,4,5-trimethoxybenzenecarboxylate

Database IDs

• MDL Number: MFCD03001266
• PubChem SID: 162046186
• PubChem CID: 5706834

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8137492
• LogD (pH = 7.4): 1.8137492
• Log P: 1.8137492
• Molar Refractivity: 73.2498 cm^3
• Polarizability: 28.466618 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111 °C; 109-111°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%