(2E,4E)-5-[4-(2H3)methoxy-2,3,6-trimethylphenyl]-3-methylpenta-2,4-dienal

• ChemBase ID: 173184
• Molecular Formular: C16H20O2
• Molecular Mass: 244.3288
• Monoisotopic Mass: 244.14632988
• SMILES: c1(/C=C/C(=C/C=O)/C)c(c(c(cc1C)OC)C)C
• Canonical SMILES: O=C/C=C(/C=C/c1c(C)cc(c(c1C)C)OC)\C
• InChI: InChI=1S/C16H20O2/c1-11(8-9-17)6-7-15-12(2)10-16(18-5)14(4)13(15)3/h6-10H,1-5H3/b7-6+,11-8+
• InChIKey: NSNAPUXYLZDDGQ-HRCSPUOPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E,4E)-5-[4-(^2H₃)methoxy-2,3,6-trimethylphenyl]-3-methylpenta-2,4-dienal
• IUPAC Traditional name: (2E,4E)-5-[4-(^2H₃)methoxy-2,3,6-trimethylphenyl]-3-methylpenta-2,4-dienal
• Synonyms: (4E)-5-(4-Methoxy-d3-2,3,6-trimethylphenyl)-3-methyl-2,4-pentadienal

Database IDs

• PubChem SID: 164229094
• PubChem CID: 46782172

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.13064
• LogD (pH = 7.4): 4.13064
• Log P: 4.13064
• Molar Refractivity: 78.3219 cm^3
• Polarizability: 28.871809 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Diethyl Acetate; Methanol
• Apperance: White to Pale Yellow Solid

Safety Information

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

DETAILS

Toronto Research Chemicals - M271602

An intermediate for the synthesis of aromatic analogs of retinal and retinoic acid.

REFERENCES

• Pawson, B.A., et al.: J. Med. Chem., 22, 1059 (1979).