1,3-diethyl 2-(4-ethoxyphenyl)propanedioate

• ChemBase ID: 167344
• Molecular Formular: C15H20O5
• Molecular Mass: 280.3163
• Monoisotopic Mass: 280.13107374
• SMILES: c1c(ccc(c1)C(C(=O)OCC)C(=O)OCC)OCC
• Canonical SMILES: CCOC(=O)C(c1ccc(cc1)OCC)C(=O)OCC
• InChI: InChI=1S/C15H20O5/c1-4-18-12-9-7-11(8-10-12)13(14(16)19-5-2)15(17)20-6-3/h7-10,13H,4-6H2,1-3H3
• InChIKey: LQSBAEXJSFLVHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-(4-ethoxyphenyl)propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-(4-ethoxyphenyl)propanedioate
• Synonyms: Diethyl 4-Ethoxyphenylmalonate; 2-(4-Ethoxyphenyl)propanedioic Acid 1,3-Diethyl Ester; (p-Ethoxyphenyl)malonic Acid Diethyl Ester

Database IDs

• CAS Number: 23197-69-5
• PubChem SID: 162261477
• PubChem CID: 15557860

CALCULATED PROPERTIES

• Acid pKa: 13.043965
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5502136
• LogD (pH = 7.4): 2.5502126
• Log P: 2.5502136
• Molar Refractivity: 73.9045 cm^3
• Polarizability: 29.130169 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: Pale-Yellow Oil