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

• ChemBase ID: 167675
• Molecular Formular: C20H32O
• Molecular Mass: 288.46748
• Monoisotopic Mass: 288.24531564
• SMILES: C1CCC(=C(C1(C)C)/C=C/C(=C/C=C/C(CCO)C)/C)C
• Canonical SMILES: OCCC(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)C
• InChI: InChI=1S/C20H32O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-12,17,21H,7,10,13-15H2,1-5H3/b9-6+,12-11+,16-8+
• InChIKey: OVBOQVAIYMSUDT-HRYGCDPOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-4,6,8-trien-1-ol
• IUPAC Traditional name: 13,14-dihydroretinol
• Synonyms: 13,14-Dihydro-all-trans-retinol; 13,14-Dihydroretinol; all-trans-13,14-Dihdyro Retinol

Database IDs

• CAS Number: 115797-14-3
• PubChem SID: 162261808
• PubChem CID: 446798

CALCULATED PROPERTIES

• Acid pKa: 17.210688
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.943765
• LogD (pH = 7.4): 4.943765
• Log P: 4.943765
• Molar Refractivity: 97.2274 cm^3
• Polarizability: 36.57656 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Amber Vial, -86?C Freezer