1,3-diethyl 2-(2H3)methyl-2-(2-oxocyclohexyl)propanedioate

• ChemBase ID: 174141
• Molecular Formular: C14H22O5
• Molecular Mass: 270.32148
• Monoisotopic Mass: 270.1467238
• SMILES: C1CCCC(C1=O)C(C(=O)OCC)(C(=O)OCC)C
• Canonical SMILES: CCOC(=O)C(C1CCCCC1=O)(C(=O)OCC)C
• InChI: InChI=1S/C14H22O5/c1-4-18-12(16)14(3,13(17)19-5-2)10-8-6-7-9-11(10)15/h10H,4-9H2,1-3H3
• InChIKey: RRUJCAHDJJTZLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-(^2H₃)methyl-2-(2-oxocyclohexyl)propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-(^2H₃)methyl-2-(2-oxocyclohexyl)propanedioate
• Synonyms: Methyl(3-oxocyclohexyl)propanedioic Acid-d3 Diethyl Ester; α-Methyl-3-oxo-cyclohexanemalonic Acid-d3 Diethyl Ester

Database IDs

• PubChem SID: 164230051
• PubChem CID: 45039869

CALCULATED PROPERTIES

• Acid pKa: 15.660814
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4516046
• LogD (pH = 7.4): 2.4516046
• Log P: 2.4516046
• Molar Refractivity: 68.9164 cm^3
• Polarizability: 27.45139 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true