(6E,12E,16E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,12,16-triene

C42H80O2 — CID 73437596

IUPAC(6E,12E,16E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,12,16-triene
SMILESCOC(C)(C)CCC/C(C)=C/CCC(C)C/C=C/C(C)C/C=C/CC(C)CCCC(C)CCCC(C)CCCC(C)(C)OC
InChIInChI=1S/C42H80O2/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/h13-15,23,29,35-38,40H,16-22,24-28,30-34H2,1-12H3/b14-13+,23-15+,39-29+
InChIKeyDYAYGDDKPOQYEB-HGPOEOMBSA-N
MW617.10 g/mol
LogP13.71
Rot. Bonds28

About (6E,12E,16E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,12,16-triene

(6E,12E,16E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,12,16-triene (PubChem CID 73437596) has the molecular formula C42H80O2 and a molecular weight of 617.10 g/mol. Its IUPAC name is (6E,12E,16E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,12,16-triene.

Molecular Properties

Compound Name(6E,12E,16E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,12,16-triene
PubChem CID73437596
Molecular FormulaC42H80O2
Molecular Weight617.10 g/mol
Exact Mass616.62
IUPAC Name(6E,12E,16E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,12,16-triene
SMILESCOC(C)(C)CCC/C(C)=C/CCC(C)C/C=C/C(C)C/C=C/CC(C)CCCC(C)CCCC(C)CCCC(C)(C)OC
InChIInChI=1S/C42H80O2/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/h13-15,23,29,35-38,40H,16-22,24-28,30-34H2,1-12H3/b14-13+,23-15+,39-29+
InChIKeyDYAYGDDKPOQYEB-HGPOEOMBSA-N
XLogP13.71
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.10
LogP ≤ 513.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6E,12E,16E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,12,16-triene?
The IUPAC name of (6E,12E,16E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,12,16-triene (CID 73437596) is (6E,12E,16E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,12,16-triene.
What is the SMILES notation for (6E,12E,16E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,12,16-triene?
The canonical SMILES for (6E,12E,16E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,12,16-triene is COC(C)(C)CCC/C(C)=C/CCC(C)C/C=C/C(C)C/C=C/CC(C)CCCC(C)CCCC(C)CCCC(C)(C)OC.
What is the InChIKey of (6E,12E,16E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,12,16-triene?
The InChIKey is DYAYGDDKPOQYEB-HGPOEOMBSA-N. The full InChI is InChI=1S/C42H80O2/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/h13-15,23,29,35-38,40H,16-22,24-28,30-34H2,1-12H3/b14-13+,23-15+,39-29+.
What are the key properties of (6E,12E,16E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,12,16-triene?
(6E,12E,16E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,12,16-triene has a molecular weight of 617.10 g/mol, XLogP of 13.71, 28 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,12E,16E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,12,16-triene is sourced from PubChem (CID 73437596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).