ethyl 2-methyl-4-oxo-6-(propan-2-yl)cyclohex-2-ene-1-carboxylate

• ChemBase ID: 119105
• Molecular Formular: C13H20O3
• Molecular Mass: 224.2961
• Monoisotopic Mass: 224.1412445
• SMILES: C1(=CC(=O)CC(C1C(=O)OCC)C(C)C)C
• Canonical SMILES: CCOC(=O)C1C(CC(=O)C=C1C)C(C)C
• InChI: InChI=1S/C13H20O3/c1-5-16-13(15)12-9(4)6-10(14)7-11(12)8(2)3/h6,8,11-12H,5,7H2,1-4H3
• InChIKey: QBMOPULUXAKJTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-methyl-4-oxo-6-(propan-2-yl)cyclohex-2-ene-1-carboxylate
• IUPAC Traditional name: ethyl 6-isopropyl-2-methyl-4-oxocyclohex-2-ene-1-carboxylate
• Synonyms: ethyl 6-isopropyl-2-methyl-4-oxocyclohex-2-enecarboxylate

Database IDs

• PubChem SID: 162107310
• PubChem CID: 91120

CALCULATED PROPERTIES

• Acid pKa: 17.414948
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7067657
• LogD (pH = 7.4): 2.7067657
• Log P: 2.4734323
• Molar Refractivity: 63.0785 cm^3
• Polarizability: 24.543266 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds