(2E,4E)-3-methyl-5-[2-(2H3)methyl-6,6-dimethyl(3,3-2H2)cyclohex-1-en-1-yl]penta-2,4-dienal

• ChemBase ID: 171713
• Molecular Formular: C15H22O
• Molecular Mass: 218.33458
• Monoisotopic Mass: 218.16706532
• SMILES: C1(=C(CCCC1(C)C)C)/C=C/C(=C/C=O)/C
• Canonical SMILES: O=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C
• InChI: InChI=1S/C15H22O/c1-12(9-11-16)7-8-14-13(2)6-5-10-15(14,3)4/h7-9,11H,5-6,10H2,1-4H3/b8-7+,12-9+
• InChIKey: OPSSCPNCFKJCFR-ANKZSMJWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E,4E)-3-methyl-5-[2-(^2H₃)methyl-6,6-dimethyl(3,3-^2H₂)cyclohex-1-en-1-yl]penta-2,4-dienal
• IUPAC Traditional name: (2E,4E)-3-methyl-5-[2-(^2H₃)methyl-6,6-dimethyl(3,3-^2H₂)cyclohex-1-en-1-yl]penta-2,4-dienal
• Synonyms: (2E,4E)-3-Methyl-5-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4-pentadienal-d5; (E,E)-3-Methyl-5-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4-pentadienal-d5; (7E,9E)-β-Ionylideneacetaldehyde-d5; (7E,9E)-β-Ionylidene-d5 Acetaldehyde; 3-Methyl-5-[(2,6,6-trimethylcyclohex-3,3,7,7,7-d5)-1-enyl]penta-2,4-dienal; 3-Methyl-5-[2,6,6-trimethyl-1-(cyclohexen-d5)-1-yl]-penta-2,4-dienal

Database IDs

• CAS Number: 1185244-72-7
• PubChem SID: 164227623
• PubChem CID: 45039924

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5579588
• LogD (pH = 7.4): 3.5579588
• Log P: 3.5579588
• Molar Refractivity: 71.9462 cm^3
• Polarizability: 27.021826 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

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

DETAILS

Toronto Research Chemicals - I734002

Intermediate in the preparation of labelled Retinoic Acid derivatives.

REFERENCES

• Bench, B., et al.: Bioorg. Med. Chem., 16, 7573 (2008)
• Sadikoglou, E., et al.: Eur. J. Med. Chem., 44, 3175 (2008)