ethyl 2,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate

• ChemBase ID: 110376
• Molecular Formular: C11H16O3
• Molecular Mass: 196.24294
• Monoisotopic Mass: 196.10994437
• SMILES: CCOC(=O)C1C(C)CC(=O)C=C1C
• Canonical SMILES: CCOC(=O)C1C(C)CC(=O)C=C1C
• InChI: InChI=1S/C11H16O3/c1-4-14-11(13)10-7(2)5-9(12)6-8(10)3/h5,8,10H,4,6H2,1-3H3
• InChIKey: FMQHLVMBLLFWPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
• IUPAC Traditional name: ethyl 2,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
• Synonyms: 1-CARBETHOXY-2,6-DIMETHYL-2-CYCLOHEXENE-4-ONE

Database IDs

• CAS Number: 6102-15-4
• PubChem SID: 162096031
• PubChem CID: 223002

CALCULATED PROPERTIES

• Acid pKa: 17.717775
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.975178
• LogD (pH = 7.4): 1.975178
• Log P: 1.7418447
• Molar Refractivity: 53.9289 cm^3
• Polarizability: 20.86801 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05214751

MP Biomedicals Rare Chemical collection