(2E,4E,6E,8E)-9-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenenitrile

• ChemBase ID: 171269
• Molecular Formular: C20H27NO
• Molecular Mass: 297.43448
• Monoisotopic Mass: 297.20926449
• SMILES: C1(CC(CC(=C1/C=C/C(=C/C=C/C(=C/C#N)/C)/C)C)O)(C)C
• Canonical SMILES: N#C/C=C(/C=C/C=C(/C=C/C1=C(C)CC(CC1(C)C)O)\C)\C
• InChI: InChI=1S/C20H27NO/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-11,18,22H,13-14H2,1-5H3/b8-6+,10-9+,15-7+,16-11+
• InChIKey: BIERSKLWVQKBEQ-DAWLFQHYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E,4E,6E,8E)-9-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenenitrile
• IUPAC Traditional name: (2E,4E,6E,8E)-9-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenenitrile
• Synonyms: 3,7-Dimethyl-9-(4-hydroxy-2,6,6-trimethylcyclohex-1-enyl)nona-2,4,6,8-tetraenenitrile; 9-(4-Hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl)-3,7-dimethyl-2,4,6,8-nonatetraenenitrile; rac 13-(E/Z)-3-Hydroxy Retinonitrile

Database IDs

• PubChem SID: 164227179
• PubChem CID: 11011942

CALCULATED PROPERTIES

• Acid pKa: 18.907213
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8522646
• LogD (pH = 7.4): 3.8522646
• Log P: 3.8522646
• Molar Refractivity: 98.4396 cm^3
• Polarizability: 36.140114 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane,
• Apperance: Yellowish Solid