1,3-diethyl 2-(4-ethoxyphenyl)-2-(2H5)ethylpropanedioate

• ChemBase ID: 167341
• Molecular Formular: C17H24O5
• Molecular Mass: 308.36946
• Monoisotopic Mass: 308.16237387
• SMILES: c1cc(ccc1C(CC)(C(=O)OCC)C(=O)OCC)OCC
• Canonical SMILES: CCOc1ccc(cc1)C(C(=O)OCC)(C(=O)OCC)CC
• InChI: InChI=1S/C17H24O5/c1-5-17(15(18)21-7-3,16(19)22-8-4)13-9-11-14(12-10-13)20-6-2/h9-12H,5-8H2,1-4H3
• InChIKey: VJYAJCZEUGCPEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-(4-ethoxyphenyl)-2-(^2H₅)ethylpropanedioate
• IUPAC Traditional name: 1,3-diethyl 2-(4-ethoxyphenyl)-2-(^2H₅)ethylpropanedioate
• Synonyms: 2-(4-Ethoxyphenyl)-2-ethyl-propanedioic Acid 1,3-Diethyl Ester-d5; Diethyl 4-Ethoxyphenyl-(ethyl-d5)malonate

Database IDs

• CAS Number: 1189708-84-6
• PubChem SID: 162261474
• PubChem CID: 45039003

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5507967
• LogD (pH = 7.4): 3.5507967
• Log P: 3.5507967
• Molar Refractivity: 83.0065 cm^3
• Polarizability: 32.80101 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

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