ethyl 6-ethyl-2-methyl-4-oxocyclohex-2-ene-1-carboxylate

• ChemBase ID: 181198
• Molecular Formular: C12H18O3
• Molecular Mass: 210.26952
• Monoisotopic Mass: 210.12559444
• SMILES: C1(=CC(=O)CC(C1C(=O)OCC)CC)C
• Canonical SMILES: CC1=CC(=O)CC(C1C(=O)OCC)CC
• InChI: InChI=1S/C12H18O3/c1-4-9-7-10(13)6-8(3)11(9)12(14)15-5-2/h6,9,11H,4-5,7H2,1-3H3
• InChIKey: RWKYZCXJMNVELJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-ethyl-2-methyl-4-oxocyclohex-2-ene-1-carboxylate
• IUPAC Traditional name: ethyl 6-ethyl-2-methyl-4-oxocyclohex-2-ene-1-carboxylate

Database IDs

• PubChem SID: 164237108
• PubChem CID: 221293

CALCULATED PROPERTIES

• Acid pKa: 17.565271
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4197466
• LogD (pH = 7.4): 2.4197466
• Log P: 2.1864133
• Molar Refractivity: 58.5299 cm^3
• Polarizability: 22.704977 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers (2:1)
• Classification: Derivatives & analogs of Natural Compounds