1,2-diethyl 4-oxocyclopentane-1,2-dicarboxylate

• ChemBase ID: 92358
• Molecular Formular: C11H16O5
• Molecular Mass: 228.24174
• Monoisotopic Mass: 228.09977361
• SMILES: O=C(C1CC(=O)CC1C(=O)OCC)OCC
• Canonical SMILES: CCOC(=O)C1CC(=O)CC1C(=O)OCC
• InChI: InChI=1S/C11H16O5/c1-3-15-10(13)8-5-7(12)6-9(8)11(14)16-4-2/h8-9H,3-6H2,1-2H3
• InChIKey: GRPKMLGYFVVOJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-diethyl 4-oxocyclopentane-1,2-dicarboxylate
• IUPAC Traditional name: 1,2-diethyl 4-oxocyclopentane-1,2-dicarboxylate
• Synonyms: Diethyl 4-oxocyclopentane-1,2-dicarboxylate

Database IDs

• MDL Number: MFCD08543454
• PubChem SID: 162079056
• PubChem CID: 533766

CALCULATED PROPERTIES

• Acid pKa: 15.93094
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.727852
• LogD (pH = 7.4): 0.727852
• Log P: 0.49451864
• Molar Refractivity: 55.1616 cm^3
• Polarizability: 21.973394 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true