(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)nona-2,4,6,8-tetraenamide

• ChemBase ID: 171965
• Molecular Formular: C20H27NO2
• Molecular Mass: 313.43388
• Monoisotopic Mass: 313.20417911
• SMILES: C1CC(=O)C(=C(C1(C)C)/C=C/C(=C/C=C/C(=C/C(=O)N)/C)/C)C
• Canonical SMILES: C/C(=C\C=C\C(=C\C(=O)N)\C)/C=C/C1=C(C)C(=O)CCC1(C)C
• InChI: InChI=1S/C20H27NO2/c1-14(7-6-8-15(2)13-19(21)23)9-10-17-16(3)18(22)11-12-20(17,4)5/h6-10,13H,11-12H2,1-5H3,(H2,21,23)/b8-6+,10-9+,14-7+,15-13+
• InChIKey: UZXXUVCTFYIVPT-FRCNGJHJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)nona-2,4,6,8-tetraenamide
• IUPAC Traditional name: (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)nona-2,4,6,8-tetraenamide
• Synonyms: 4-Oxo Retinamide; 4-Keto Retinamide

Database IDs

• PubChem SID: 164227875
• PubChem CID: 71749631

CALCULATED PROPERTIES

• Acid pKa: 16.783314
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5400999
• LogD (pH = 7.4): 3.540141
• Log P: 3.5401418
• Molar Refractivity: 100.3062 cm^3
• Polarizability: 36.931435 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - K204955

A metabolite of Retinamide.