(2E,4E,6E,8E)-9-[4-hydroxy-2-(2H3)methyl-6,6-dimethyl(3,3-2H2)cyclohex-1-en-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenal

• ChemBase ID: 171260
• Molecular Formular: C20H28O2
• Molecular Mass: 300.43512
• Monoisotopic Mass: 300.20893014
• SMILES: C1(CC(CC(=C1/C=C/C(=C/C=C/C(=C/C=O)/C)/C)C)O)(C)C
• Canonical SMILES: O=C/C=C(/C=C/C=C(/C=C/C1=C(C)CC(CC1(C)C)O)\C)\C
• InChI: InChI=1S/C20H28O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-12,18,22H,13-14H2,1-5H3/b8-6+,10-9+,15-7+,16-11+
• InChIKey: QPRQNCDEPWLQRO-DAWLFQHYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E,4E,6E,8E)-9-[4-hydroxy-2-(^2H₃)methyl-6,6-dimethyl(3,3-^2H₂)cyclohex-1-en-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenal
• IUPAC Traditional name: (2E,4E,6E,8E)-9-[4-hydroxy-2-(^2H₃)methyl-6,6-dimethyl(3,3-^2H₂)cyclohex-1-en-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenal
• Synonyms: 3-Hydroxyretinal-d5; rac all-trans 3-Hydroxyretinal-d5

Database IDs

• PubChem SID: 164227170
• PubChem CID: 45039518

CALCULATED PROPERTIES

• Acid pKa: 18.907213
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4690328
• LogD (pH = 7.4): 3.469033
• Log P: 3.469033
• Molar Refractivity: 98.5349 cm^3
• Polarizability: 36.363087 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Orange-Red Oil