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

• ChemBase ID: 181638
• Molecular Formular: C16H26O3
• Molecular Mass: 266.37584
• Monoisotopic Mass: 266.18819469
• SMILES: C1(=CC(=O)CC(C1C(=O)OCC)CCCCCC)C
• Canonical SMILES: CCCCCCC1CC(=O)C=C(C1C(=O)OCC)C
• InChI: InChI=1S/C16H26O3/c1-4-6-7-8-9-13-11-14(17)10-12(3)15(13)16(18)19-5-2/h10,13,15H,4-9,11H2,1-3H3
• InChIKey: DMEWCRDHMNIMEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237548
• PubChem CID: 3821761

CALCULATED PROPERTIES

• Acid pKa: 17.526663
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1980214
• LogD (pH = 7.4): 4.1980214
• Log P: 3.964688
• Molar Refractivity: 76.9339 cm^3
• Polarizability: 30.063887 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds