ethyl 2-methyl-6-(2-methylpropyl)-4-oxocyclohex-2-ene-1-carboxylate

• ChemBase ID: 182934
• Molecular Formular: C14H22O3
• Molecular Mass: 238.32268
• Monoisotopic Mass: 238.15689456
• SMILES: C1(=CC(=O)CC(C1C(=O)OCC)CC(C)C)C
• Canonical SMILES: CCOC(=O)C1C(CC(C)C)CC(=O)C=C1C
• InChI: InChI=1S/C14H22O3/c1-5-17-14(16)13-10(4)7-12(15)8-11(13)6-9(2)3/h7,9,11,13H,5-6,8H2,1-4H3
• InChIKey: ISHAANVVWNKWPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238844
• PubChem CID: 3811468

CALCULATED PROPERTIES

• Acid pKa: 17.494804
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1513345
• LogD (pH = 7.4): 3.1513345
• Log P: 2.9180012
• Molar Refractivity: 67.6795 cm^3
• Polarizability: 26.382631 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds