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

• ChemBase ID: 119013
• Molecular Formular: C17H28O3
• Molecular Mass: 280.40242
• Monoisotopic Mass: 280.20384476
• SMILES: C1(=CC(=O)CC(C1C(=O)OCC)CCCCCCC)C
• Canonical SMILES: CCCCCCCC1CC(=O)C=C(C1C(=O)OCC)C
• InChI: InChI=1S/C17H28O3/c1-4-6-7-8-9-10-14-12-15(18)11-13(3)16(14)17(19)20-5-2/h11,14,16H,4-10,12H2,1-3H3
• InChIKey: YCUJKPOBGRFMCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107254
• PubChem CID: 3789200

CALCULATED PROPERTIES

• Acid pKa: 17.526663
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.64259
• LogD (pH = 7.4): 4.64259
• Log P: 4.4092565
• Molar Refractivity: 81.5349 cm^3
• Polarizability: 31.905514 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true