(6E,10E,12E,14E,18E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,22,26,30-decaene

• ChemBase ID: 176715
• Molecular Formular: C40H62
• Molecular Mass: 542.92028
• Monoisotopic Mass: 542.48515198
• SMILES: C(=CCC/C(=C/CC/C(=C/C=C/C(=C/C=C\C=C(\CC/C=C(/CC/C=C(\C)/CCC=C(C)C)\C)/C)/C)/C)/C)(C)C
• Canonical SMILES: C/C(=C\C=C/C=C(/C=C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C
• InChI: InChI=1S/C40H62/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15,19-22,25,27-30H,13-14,16-18,23-24,26,31-32H2,1-10H3/b12-11?,25-15+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+
• InChIKey: OVSVTCFNLSGAMM-WRBNDMLOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6E,10E,12E,14E,18E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,22,26,30-decaene
• IUPAC Traditional name: (6E,10E,12E,14E,18E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,22,26,30-decaene
• Synonyms: 15-(E/Z)-7,7',8,8',11,12-Hexahydro-ψ,ψ-carotene; Phytofluene Δ16 (17-E/Z mixture)

Database IDs

• PubChem SID: 164232625
• PubChem CID: 6857557

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 13.017597
• LogD (pH = 7.4): 13.017597
• Log P: 13.017597
• Molar Refractivity: 194.4562 cm^3
• Polarizability: 72.34957 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - P398800

Carotenoid pigment molecule giving a superficial orange colour on the surface of fruits and vegetables

REFERENCES

• Alquezar, B., et al.: Phytochem., 69, 1997 (2008)
• Dhuique-Mayer, C., et al.: J. Agric. Food Chemi., 57, 9160 (2008)
• Rutkowska, J., et al.; Food Chem., 115, 745 (2008)