(2E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,6,8-trien-4-yn-1-ol

• ChemBase ID: 167193
• Molecular Formular: C20H28O
• Molecular Mass: 284.43572
• Monoisotopic Mass: 284.21401552
• SMILES: C1CCC(=C(C1(C)C)/C=C/C(=C/C#C/C(=C/CO)/C)/C)C
• Canonical SMILES: OC/C=C(/C#C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C
• InChI: InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h8,11-13,21H,7,10,14-15H2,1-5H3/b12-11+,16-8+,17-13+
• InChIKey: GCOWPJRSSDVABG-YSVSHSNWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,6,8-trien-4-yn-1-ol
• IUPAC Traditional name: (2E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,6,8-trien-4-yn-1-ol
• Synonyms: 11,12-Didehydroretinol; 11,12-Didehydro Retinol; 3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,6,8-nonatrien-4-yn-1-ol

Database IDs

• CAS Number: 29443-88-7
• PubChem SID: 162261326
• PubChem CID: 14282071

CALCULATED PROPERTIES

• Acid pKa: 15.923684
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.6407213
• LogD (pH = 7.4): 4.6407213
• Log P: 4.6407213
• Molar Refractivity: 96.1682 cm^3
• Polarizability: 35.467815 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Orange Oil

DETAILS

Toronto Research Chemicals - D439410

11-cis Retinal intermediate.