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

• ChemBase ID: 119039
• Molecular Formular: C12H18O3
• Molecular Mass: 210.26952
• Monoisotopic Mass: 210.12559444
• SMILES: C1(=CC(=O)CC(C1C(=O)OC)C(C)C)C
• Canonical SMILES: COC(=O)C1C(=CC(=O)CC1C(C)C)C
• InChI: InChI=1S/C12H18O3/c1-7(2)10-6-9(13)5-8(3)11(10)12(14)15-4/h5,7,10-11H,6H2,1-4H3
• InChIKey: HSQPQEKBIHGLEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107381
• PubChem CID: 3731308

CALCULATED PROPERTIES

• Acid pKa: 17.41515
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3499577
• LogD (pH = 7.4): 2.3499577
• Log P: 2.1166244
• Molar Refractivity: 58.3299 cm^3
• Polarizability: 22.704977 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true