ethyl 5-methyl-2-oxocyclohexane-1-carboxylate

• ChemBase ID: 264538
• Molecular Formular: C10H16O3
• Molecular Mass: 184.23224
• Monoisotopic Mass: 184.10994437
• SMILES: C1(C(=O)OCC)C(=O)CCC(C1)C
• Canonical SMILES: CCOC(=O)C1CC(C)CCC1=O
• InChI: InChI=1S/C10H16O3/c1-3-13-10(12)8-6-7(2)4-5-9(8)11/h7-8H,3-6H2,1-2H3
• InChIKey: JOSGKCUKGVFPRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-methyl-2-oxocyclohexane-1-carboxylate
• IUPAC Traditional name: ethyl 5-methyl-2-oxocyclohexane-1-carboxylate
• Synonyms: ethyl 5-methyl-2-oxocyclohexane-1-carboxylate

Database IDs

• MDL Number: MFCD16091147
• PubChem SID: 164320448
• PubChem CID: 458119

CALCULATED PROPERTIES

• Acid pKa: 8.402906
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2453892
• LogD (pH = 7.4): 2.2051415
• Log P: 2.0125942
• Molar Refractivity: 48.6054 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): 1.825

Product Information

• Purity: 95%