2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,20,22,26,30-undecaene

• ChemBase ID: 130238
• Molecular Formular: C40H60
• Molecular Mass: 540.9044
• Monoisotopic Mass: 540.46950192
• SMILES: C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(/C)\CC/C=C(\C)/CCC=C(C)C)/C)\C)(/CC/C=C(/CCC=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)/C=C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C
• InChI: InChI=1S/C40H60/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/h11-12,15-16,19-22,25-30H,13-14,17-18,23-24,31-32H2,1-10H3
• InChIKey: BIWLELKAFXRPDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,20,22,26,30-undecaene
• IUPAC Traditional name: zeta-carotene
• Synonyms: Zeta-Carotene

Database IDs

• CAS Number: 72746-33-9
• PubChem SID: 162224518
• PubChem CID: 5280788
• Chemspider ID: 4444346
• Wikipedia Title: Zeta-Carotene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 12.655675
• LogD (pH = 7.4): 12.655675
• Log P: 12.655675
• Molar Refractivity: 195.5728 cm^3
• Polarizability: 72.12411 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false