(12E,14E,18E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-12,14,18-triene

• ChemBase ID: 175783
• Molecular Formular: C40H76
• Molecular Mass: 557.03144
• Monoisotopic Mass: 556.59470243
• SMILES: C(CCCC(CCCC(C/C=C/C(=C/CC/C=C(/CCCC(CCCC(CCCC(C)C)C)C)\C)/C)C)C)(C)C
• Canonical SMILES: CC(CCC/C(=C/CC/C=C(/C=C/CC(CCCC(CCCC(C)C)C)C)\C)/C)CCCC(CCCC(C)C)C
• InChI: InChI=1S/C40H76/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/h15,21-22,25,33-34,37-40H,11-14,16-20,23-24,26-32H2,1-10H3/b25-15+,35-21+,36-22+
• InChIKey: ZIXCQUUPXRSTEB-VJRWTCCYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (12E,14E,18E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-12,14,18-triene
• IUPAC Traditional name: (12E,14E,18E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-12,14,18-triene
• Synonyms: 2,6,10,14,19,23,27,31-Octamethyldotriaconta-12E,14(E/Z),18(E/Z)-triene(Mixture of Diastereomers)

Database IDs

• PubChem SID: 164231693
• PubChem CID: 71751284

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 15.812995
• LogD (pH = 7.4): 15.812995
• Log P: 15.812995
• Molar Refractivity: 188.2396 cm^3
• Polarizability: 73.939735 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 26
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - O237250

An impurity of (all-rac)-α-Tocopherol (T526125).