(4E,6E,8E,10E,12E,14E,16E,18E,20E,22Z,24E,26E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene

C42H60O2 — CID 5388232

IUPAC(4E,6E,8E,10E,12E,14E,16E,18E,20E,22Z,24E,26E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene
SMILESCOC(C)(C)C/C=C/C(C)=C/C=C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)\C=C\CC(C)(C)OC
InChIInChI=1S/C42H60O2/c1-35(23-15-25-37(3)27-17-29-39(5)31-19-33-41(7,8)43-11)21-13-14-22-36(2)24-16-26-38(4)28-18-30-40(6)32-20-34-42(9,10)44-12/h13-32H,33-34H2,1-12H3/b14-13+,23-15+,24-16+,27-17+,28-18+,31-19+,32-20+,35-21+,36-22+,37-25-,38-26+,39-29+,40-30+
InChIKeyVAZQBTJCYODOSV-IAJTWSNCSA-N
MW596.94 g/mol
LogP12.19
Rot. Bonds18

About (4E,6E,8E,10E,12E,14E,16E,18E,20E,22Z,24E,26E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene

(4E,6E,8E,10E,12E,14E,16E,18E,20E,22Z,24E,26E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene (PubChem CID 5388232) has the molecular formula C42H60O2 and a molecular weight of 596.94 g/mol. Its IUPAC name is (4E,6E,8E,10E,12E,14E,16E,18E,20E,22Z,24E,26E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene.

Molecular Properties

Compound Name(4E,6E,8E,10E,12E,14E,16E,18E,20E,22Z,24E,26E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene
PubChem CID5388232
Molecular FormulaC42H60O2
Molecular Weight596.94 g/mol
Exact Mass596.46
IUPAC Name(4E,6E,8E,10E,12E,14E,16E,18E,20E,22Z,24E,26E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene
SMILESCOC(C)(C)C/C=C/C(C)=C/C=C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)\C=C\CC(C)(C)OC
InChIInChI=1S/C42H60O2/c1-35(23-15-25-37(3)27-17-29-39(5)31-19-33-41(7,8)43-11)21-13-14-22-36(2)24-16-26-38(4)28-18-30-40(6)32-20-34-42(9,10)44-12/h13-32H,33-34H2,1-12H3/b14-13+,23-15+,24-16+,27-17+,28-18+,31-19+,32-20+,35-21+,36-22+,37-25-,38-26+,39-29+,40-30+
InChIKeyVAZQBTJCYODOSV-IAJTWSNCSA-N
XLogP12.19
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.94
LogP ≤ 512.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (4E,6E,8E,10E,12E,14E,16E,18E,20E,22Z,24E,26E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4E,6E,8E,10E,12E,14E,16E,18E,20E,22Z,24E,26E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene?
The IUPAC name of (4E,6E,8E,10E,12E,14E,16E,18E,20E,22Z,24E,26E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene (CID 5388232) is (4E,6E,8E,10E,12E,14E,16E,18E,20E,22Z,24E,26E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene.
What is the SMILES notation for (4E,6E,8E,10E,12E,14E,16E,18E,20E,22Z,24E,26E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene?
The canonical SMILES for (4E,6E,8E,10E,12E,14E,16E,18E,20E,22Z,24E,26E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene is COC(C)(C)C/C=C/C(C)=C/C=C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)\C=C\CC(C)(C)OC.
What is the InChIKey of (4E,6E,8E,10E,12E,14E,16E,18E,20E,22Z,24E,26E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene?
The InChIKey is VAZQBTJCYODOSV-IAJTWSNCSA-N. The full InChI is InChI=1S/C42H60O2/c1-35(23-15-25-37(3)27-17-29-39(5)31-19-33-41(7,8)43-11)21-13-14-22-36(2)24-16-26-38(4)28-18-30-40(6)32-20-34-42(9,10)44-12/h13-32H,33-34H2,1-12H3/b14-13+,23-15+,24-16+,27-17+,28-18+,31-19+,32-20+,35-21+,36-22+,37-25-,38-26+,39-29+,40-30+.
What are the key properties of (4E,6E,8E,10E,12E,14E,16E,18E,20E,22Z,24E,26E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene?
(4E,6E,8E,10E,12E,14E,16E,18E,20E,22Z,24E,26E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene has a molecular weight of 596.94 g/mol, XLogP of 12.19, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E,8E,10E,12E,14E,16E,18E,20E,22Z,24E,26E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene is sourced from PubChem (CID 5388232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).