ethyl 2-methyl-4-oxocyclohexane-1-carboxylate

• ChemBase ID: 244159
• Molecular Formular: C10H16O3
• Molecular Mass: 184.23224
• Monoisotopic Mass: 184.10994437
• SMILES: C1(C(=O)OCC)C(CC(=O)CC1)C
• Canonical SMILES: CCOC(=O)C1CCC(=O)CC1C
• InChI: InChI=1S/C10H16O3/c1-3-13-10(12)9-5-4-8(11)6-7(9)2/h7,9H,3-6H2,1-2H3
• InChIKey: PYWSLDVKSOZIOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-methyl-4-oxocyclohexane-1-carboxylate
• IUPAC Traditional name: ethyl 2-methyl-4-oxocyclohexane-1-carboxylate
• Synonyms: ethyl 2-methyl-4-oxocyclohexane-1-carboxylate

Database IDs

• MDL Number: MFCD21338634
• PubChem SID: 164300069
• PubChem CID: 12561743

CALCULATED PROPERTIES

• Acid pKa: 19.330389
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.50066
• LogD (pH = 7.4): 1.50066
• Log P: 1.50066
• Molar Refractivity: 48.5536 cm^3
• Polarizability: 19.279125 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.772

Product Information

• Purity: 95%