ethyl 3-methyl-4-oxocyclohexane-1-carboxylate

• ChemBase ID: 242932
• Molecular Formular: C10H16O3
• Molecular Mass: 184.23224
• Monoisotopic Mass: 184.10994437
• SMILES: C(=O)(C1CC(C(=O)CC1)C)OCC
• Canonical SMILES: CCOC(=O)C1CCC(=O)C(C1)C
• InChI: InChI=1S/C10H16O3/c1-3-13-10(12)8-4-5-9(11)7(2)6-8/h7-8H,3-6H2,1-2H3
• InChIKey: HFHVWBIOQFEYBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-methyl-4-oxocyclohexane-1-carboxylate
• IUPAC Traditional name: ethyl 3-methyl-4-oxocyclohexane-1-carboxylate
• Synonyms: ethyl 3-methyl-4-oxocyclohexane-1-carboxylate

Database IDs

• MDL Number: MFCD22741194
• PubChem SID: 164298842
• PubChem CID: 57465910

CALCULATED PROPERTIES

• Acid pKa: 19.26368
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7566271
• LogD (pH = 7.4): 1.7566271
• Log P: 1.7566271
• Molar Refractivity: 48.5795 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%