ethyl 6-(heptan-3-yl)-2-methyl-4-oxocyclohex-2-ene-1-carboxylate

• ChemBase ID: 119615
• Molecular Formular: C17H28O3
• Molecular Mass: 280.40242
• Monoisotopic Mass: 280.20384476
• SMILES: C1(=CC(=O)CC(C1C(=O)OCC)C(CC)CCCC)C
• Canonical SMILES: CCCCC(C1CC(=O)C=C(C1C(=O)OCC)C)CC
• InChI: InChI=1S/C17H28O3/c1-5-8-9-13(6-2)15-11-14(18)10-12(4)16(15)17(19)20-7-3/h10,13,15-16H,5-9,11H2,1-4H3
• InChIKey: VOMWEKBBFUHRJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-(heptan-3-yl)-2-methyl-4-oxocyclohex-2-ene-1-carboxylate
• IUPAC Traditional name: ethyl 6-(heptan-3-yl)-2-methyl-4-oxocyclohex-2-ene-1-carboxylate
• Synonyms: ethyl 6-(heptan-3-yl)-2-methyl-4-oxocyclohex-2-enecarboxylate

Database IDs

• PubChem SID: 162107840
• PubChem CID: 3094321

CALCULATED PROPERTIES

• Acid pKa: 17.341373
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.48504
• LogD (pH = 7.4): 4.48504
• Log P: 4.251707
• Molar Refractivity: 81.4825 cm^3
• Polarizability: 31.905514 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true