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

• ChemBase ID: 181841
• Molecular Formular: C14H22O3
• Molecular Mass: 238.32268
• Monoisotopic Mass: 238.15689456
• SMILES: C1(=CC(=O)CC(C1C(=O)OCC)CCCC)C
• Canonical SMILES: CCCCC1CC(=O)C=C(C1C(=O)OCC)C
• InChI: InChI=1S/C14H22O3/c1-4-6-7-11-9-12(15)8-10(3)13(11)14(16)17-5-2/h8,11,13H,4-7,9H2,1-3H3
• InChIKey: BZLBWMNDZNYHDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237751
• PubChem CID: 3795257

CALCULATED PROPERTIES

• Acid pKa: 17.526787
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.308884
• LogD (pH = 7.4): 3.308884
• Log P: 3.0755506
• Molar Refractivity: 67.7319 cm^3
• Polarizability: 26.382631 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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