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

• ChemBase ID: 86943
• Molecular Formular: C14H18O5
• Molecular Mass: 266.28972
• Monoisotopic Mass: 266.11542368
• SMILES: O(C(=O)C(c1ccc(cc1)OC)C(=O)OCC)CC
• Canonical SMILES: CCOC(=O)C(c1ccc(cc1)OC)C(=O)OCC
• InChI: InChI=1S/C14H18O5/c1-4-18-13(15)12(14(16)19-5-2)10-6-8-11(17-3)9-7-10/h6-9,12H,4-5H2,1-3H3
• InChIKey: QXHBIWJHLHGDEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04038965
• PubChem SID: 162074059
• PubChem CID: 2785178

CALCULATED PROPERTIES

• Acid pKa: 4.825801
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.437092
• LogD (pH = 7.4): -0.2895298
• Log P: 2.1934056
• Molar Refractivity: 69.1559 cm^3
• Polarizability: 27.29668 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 145-148°C/1mm

Safety Information

• Storage Warning: Irritant