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

• ChemBase ID: 167844
• Molecular Formular: C22H34O2
• Molecular Mass: 330.50416
• Monoisotopic Mass: 330.25588033
• SMILES: C1(CCCC(=C1/C=C/C(=C/C=C/C(CC(=O)OCC)C)/C)C)(C)C
• Canonical SMILES: CCOC(=O)CC(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)C
• InChI: InChI=1S/C22H34O2/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/h8,10-11,13-14,18H,7,9,12,15-16H2,1-6H3/b11-8+,14-13+,17-10+
• InChIKey: SXBLPRXQEOZCQE-LGJRBZCISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-4,6,8-trienoate
• IUPAC Traditional name: ethyl (4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-4,6,8-trienoate
• Synonyms: Ethyl all-trans-13,14-Dihydro Retinoate; rac all-trans-13,14-Dihydro Retinoic Acid Ethyl Ester

Database IDs

• PubChem SID: 162261977
• PubChem CID: 71316257

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.562904
• LogD (pH = 7.4): 5.562904
• Log P: 5.562904
• Molar Refractivity: 106.4818 cm^3
• Polarizability: 40.365643 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - D453385

A dihydro ester derivative of all-trans Retinoic Acid (R250200).