1,3-diethyl 2-(3,4,5-trimethoxyphenyl)propanedioate

• ChemBase ID: 86892
• Molecular Formular: C16H22O7
• Molecular Mass: 326.34168
• Monoisotopic Mass: 326.13655304
• SMILES: O(CC)C(=O)C(c1cc(c(c(c1)OC)OC)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(c1cc(OC)c(c(c1)OC)OC)C(=O)OCC
• InChI: InChI=1S/C16H22O7/c1-6-22-15(17)13(16(18)23-7-2)10-8-11(19-3)14(21-5)12(9-10)20-4/h8-9,13H,6-7H2,1-5H3
• InChIKey: NGQMPJLAVXJZAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-(3,4,5-trimethoxyphenyl)propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-(3,4,5-trimethoxyphenyl)propanedioate
• Synonyms: Diethyl 2-(3,4,5-trimethoxyphenyl)malonate

Database IDs

• MDL Number: MFCD04038964
• PubChem SID: 162074008
• PubChem CID: 17750527

CALCULATED PROPERTIES

• Acid pKa: 4.530273
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.8666554
• LogD (pH = 7.4): -0.82543045
• Log P: 1.8780632
• Molar Refractivity: 82.0823 cm^3
• Polarizability: 32.391308 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant