1,1-diethyl 4-oxocyclohexane-1,1-dicarboxylate

• ChemBase ID: 80388
• Molecular Formular: C12H18O5
• Molecular Mass: 242.26832
• Monoisotopic Mass: 242.11542368
• SMILES: O=C(C1(C(=O)OCC)CCC(=O)CC1)OCC
• Canonical SMILES: CCOC(=O)C1(CCC(=O)CC1)C(=O)OCC
• InChI: InChI=1S/C12H18O5/c1-3-16-10(14)12(11(15)17-4-2)7-5-9(13)6-8-12/h3-8H2,1-2H3
• InChIKey: GDAVCKWOYPPSEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-diethyl 4-oxocyclohexane-1,1-dicarboxylate
• IUPAC Traditional name: 1,1-diethyl 4-oxocyclohexane-1,1-dicarboxylate
• Synonyms: diethyl 4-oxocyclohexane-1,1-dicarboxylate

Database IDs

• MDL Number: MFCD00177942
• PubChem SID: 162067508
• PubChem CID: 2776071

CALCULATED PROPERTIES

• Acid pKa: 18.015556
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4640497
• LogD (pH = 7.4): 1.4640497
• Log P: 1.4640497
• Molar Refractivity: 59.7409 cm^3
• Polarizability: 23.796803 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true