4-(2-ethylhexyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

• ChemBase ID: 128523
• Molecular Formular: C17H25NO2
• Molecular Mass: 275.3859
• Monoisotopic Mass: 275.18852905
• SMILES: O=C1N(CC(CC)CCCC)C(=O)C2C1C1C=CC2C1
• Canonical SMILES: CCCCC(CN1C(=O)C2C(C1=O)C1CC2C=C1)CC
• InChI: InChI=1S/C17H25NO2/c1-3-5-6-11(4-2)10-18-16(19)14-12-7-8-13(9-12)15(14)17(18)20/h7-8,11-15H,3-6,9-10H2,1-2H3
• InChIKey: WLLGXSLBOPFWQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-ethylhexyl)-4-azatricyclo[5.2.1.0^2,^6]dec-8-ene-3,5-dione
• IUPAC Traditional name: 4-(2-ethylhexyl)-4-azatricyclo[5.2.1.0^2,^6]dec-8-ene-3,5-dione
• Synonyms: MGK-264; Pyrodone; N-Octyl bicycloheptene dicarboximide

Database IDs

• CAS Number: 113-48-4
• PubChem SID: 162222830
• PubChem CID: 8227
• KEGG ID: C18795
• Wikipedia Title: N-Octyl_bicycloheptene_dicarboximide

CALCULATED PROPERTIES

• Acid pKa: 19.42667
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0679884
• LogD (pH = 7.4): 3.0679884
• Log P: 3.0679884
• Molar Refractivity: 79.6857 cm^3
• Polarizability: 30.891981 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true