ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-[2-(2H3)methyl-6,6-dimethyl(3,3-2H2)cyclohex-1-en-1-yl]nona-2,4,6,8-tetraenoate

• ChemBase ID: 177451
• Molecular Formular: C22H32O2
• Molecular Mass: 328.48828
• Monoisotopic Mass: 328.24023026
• SMILES: C1CCC(=C(C1(C)C)/C=C/C(=C/C=C/C(=C/C(=O)OCC)/C)/C)C
• Canonical SMILES: CCOC(=O)/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C
• InChI: InChI=1S/C22H32O2/c1-7-24-21(23)16-18(3)11-8-10-17(2)13-14-20-19(4)12-9-15-22(20,5)6/h8,10-11,13-14,16H,7,9,12,15H2,1-6H3/b11-8+,14-13+,17-10+,18-16+
• InChIKey: ZELWYCSDHIFMOP-NBIQJRODSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-[2-(^2H₃)methyl-6,6-dimethyl(3,3-^2H₂)cyclohex-1-en-1-yl]nona-2,4,6,8-tetraenoate
• IUPAC Traditional name: ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-[2-(^2H₃)methyl-6,6-dimethyl(3,3-^2H₂)cyclohex-1-en-1-yl]nona-2,4,6,8-tetraenoate
• Synonyms: 3,7-Dimethyl-9-(2,6,6-trimethyl-cyclohex-1-enyl)-nona-2,4,6,8-tetraenoic Acid-d5 Ethyl Ester; (E)-Ethyl Retinoate-d5; all-trans-Retinoic Acid-d5 Ethyl Ester

Database IDs

• PubChem SID: 164233361
• PubChem CID: 13519206

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.750403
• LogD (pH = 7.4): 5.750403
• Log P: 5.750403
• Molar Refractivity: 107.3085 cm^3
• Polarizability: 40.131332 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Hexane
• Apperance: Yellow to Orange Oil

Safety Information

• Storage Condition: Amber Vial, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - R250292

Retinoic acid derivative.