ethyl 2-oxo-5-(propan-2-yl)cyclohexane-1-carboxylate

• ChemBase ID: 268265
• Molecular Formular: C12H20O3
• Molecular Mass: 212.2854
• Monoisotopic Mass: 212.1412445
• SMILES: C1(CC(CCC1=O)C(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1CC(CCC1=O)C(C)C
• InChI: InChI=1S/C12H20O3/c1-4-15-12(14)10-7-9(8(2)3)5-6-11(10)13/h8-10H,4-7H2,1-3H3
• InChIKey: BSEGZDIJFOLZPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-oxo-5-(propan-2-yl)cyclohexane-1-carboxylate
• IUPAC Traditional name: ethyl 5-isopropyl-2-oxocyclohexane-1-carboxylate
• Synonyms: ethyl 2-oxo-5-(propan-2-yl)cyclohexane-1-carboxylate

Database IDs

• MDL Number: MFCD16853247
• PubChem SID: 164324175
• PubChem CID: 62707886

CALCULATED PROPERTIES

• Acid pKa: 8.785868
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9772923
• LogD (pH = 7.4): 2.9601536
• Log P: 2.744182
• Molar Refractivity: 57.755 cm^3
• Polarizability: 22.949545 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.753

Product Information

• Purity: 95%