(6E,10E,14E,16E,18E,22E,26E)-12,21-dimethoxy-2,6,8,10,14,19,23,25,27,31-decamethyldotriaconta-2,6,10,14,16,18,22,26,30-nonaene

C44H72O2 — CID 59977353

IUPAC(6E,10E,14E,16E,18E,22E,26E)-12,21-dimethoxy-2,6,8,10,14,19,23,25,27,31-decamethyldotriaconta-2,6,10,14,16,18,22,26,30-nonaene
SMILESCOC(/C=C(\C)CC(C)/C=C(\C)CCC=C(C)C)C/C(C)=C/C=C/C=C(\C)CC(/C=C(\C)CC(C)/C=C(\C)CCC=C(C)C)OC
InChIInChI=1S/C44H72O2/c1-33(2)19-17-23-35(5)25-39(9)27-41(11)31-43(45-13)29-37(7)21-15-16-22-38(8)30-44(46-14)32-42(12)28-40(10)26-36(6)24-18-20-34(3)4/h15-16,19-22,25-26,31-32,39-40,43-44H,17-18,23-24,27-30H2,1-14H3/b16-15+,35-25+,36-26+,37-21+,38-22+,41-31+,42-32+
InChIKeyQJRHYWRJKCZJOZ-WTHOYHNGSA-N
MW633.06 g/mol
LogP13.58
Rot. Bonds22

About (6E,10E,14E,16E,18E,22E,26E)-12,21-dimethoxy-2,6,8,10,14,19,23,25,27,31-decamethyldotriaconta-2,6,10,14,16,18,22,26,30-nonaene

(6E,10E,14E,16E,18E,22E,26E)-12,21-dimethoxy-2,6,8,10,14,19,23,25,27,31-decamethyldotriaconta-2,6,10,14,16,18,22,26,30-nonaene (PubChem CID 59977353) has the molecular formula C44H72O2 and a molecular weight of 633.06 g/mol. Its IUPAC name is (6E,10E,14E,16E,18E,22E,26E)-12,21-dimethoxy-2,6,8,10,14,19,23,25,27,31-decamethyldotriaconta-2,6,10,14,16,18,22,26,30-nonaene.

Molecular Properties

Compound Name(6E,10E,14E,16E,18E,22E,26E)-12,21-dimethoxy-2,6,8,10,14,19,23,25,27,31-decamethyldotriaconta-2,6,10,14,16,18,22,26,30-nonaene
PubChem CID59977353
Molecular FormulaC44H72O2
Molecular Weight633.06 g/mol
Exact Mass632.55
IUPAC Name(6E,10E,14E,16E,18E,22E,26E)-12,21-dimethoxy-2,6,8,10,14,19,23,25,27,31-decamethyldotriaconta-2,6,10,14,16,18,22,26,30-nonaene
SMILESCOC(/C=C(\C)CC(C)/C=C(\C)CCC=C(C)C)C/C(C)=C/C=C/C=C(\C)CC(/C=C(\C)CC(C)/C=C(\C)CCC=C(C)C)OC
InChIInChI=1S/C44H72O2/c1-33(2)19-17-23-35(5)25-39(9)27-41(11)31-43(45-13)29-37(7)21-15-16-22-38(8)30-44(46-14)32-42(12)28-40(10)26-36(6)24-18-20-34(3)4/h15-16,19-22,25-26,31-32,39-40,43-44H,17-18,23-24,27-30H2,1-14H3/b16-15+,35-25+,36-26+,37-21+,38-22+,41-31+,42-32+
InChIKeyQJRHYWRJKCZJOZ-WTHOYHNGSA-N
XLogP13.58
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.06
LogP ≤ 513.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (6E,10E,14E,16E,18E,22E,26E)-12,21-dimethoxy-2,6,8,10,14,19,23,25,27,31-decamethyldotriaconta-2,6,10,14,16,18,22,26,30-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6E,10E,14E,16E,18E,22E,26E)-12,21-dimethoxy-2,6,8,10,14,19,23,25,27,31-decamethyldotriaconta-2,6,10,14,16,18,22,26,30-nonaene?
The IUPAC name of (6E,10E,14E,16E,18E,22E,26E)-12,21-dimethoxy-2,6,8,10,14,19,23,25,27,31-decamethyldotriaconta-2,6,10,14,16,18,22,26,30-nonaene (CID 59977353) is (6E,10E,14E,16E,18E,22E,26E)-12,21-dimethoxy-2,6,8,10,14,19,23,25,27,31-decamethyldotriaconta-2,6,10,14,16,18,22,26,30-nonaene.
What is the SMILES notation for (6E,10E,14E,16E,18E,22E,26E)-12,21-dimethoxy-2,6,8,10,14,19,23,25,27,31-decamethyldotriaconta-2,6,10,14,16,18,22,26,30-nonaene?
The canonical SMILES for (6E,10E,14E,16E,18E,22E,26E)-12,21-dimethoxy-2,6,8,10,14,19,23,25,27,31-decamethyldotriaconta-2,6,10,14,16,18,22,26,30-nonaene is COC(/C=C(\C)CC(C)/C=C(\C)CCC=C(C)C)C/C(C)=C/C=C/C=C(\C)CC(/C=C(\C)CC(C)/C=C(\C)CCC=C(C)C)OC.
What is the InChIKey of (6E,10E,14E,16E,18E,22E,26E)-12,21-dimethoxy-2,6,8,10,14,19,23,25,27,31-decamethyldotriaconta-2,6,10,14,16,18,22,26,30-nonaene?
The InChIKey is QJRHYWRJKCZJOZ-WTHOYHNGSA-N. The full InChI is InChI=1S/C44H72O2/c1-33(2)19-17-23-35(5)25-39(9)27-41(11)31-43(45-13)29-37(7)21-15-16-22-38(8)30-44(46-14)32-42(12)28-40(10)26-36(6)24-18-20-34(3)4/h15-16,19-22,25-26,31-32,39-40,43-44H,17-18,23-24,27-30H2,1-14H3/b16-15+,35-25+,36-26+,37-21+,38-22+,41-31+,42-32+.
What are the key properties of (6E,10E,14E,16E,18E,22E,26E)-12,21-dimethoxy-2,6,8,10,14,19,23,25,27,31-decamethyldotriaconta-2,6,10,14,16,18,22,26,30-nonaene?
(6E,10E,14E,16E,18E,22E,26E)-12,21-dimethoxy-2,6,8,10,14,19,23,25,27,31-decamethyldotriaconta-2,6,10,14,16,18,22,26,30-nonaene has a molecular weight of 633.06 g/mol, XLogP of 13.58, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,10E,14E,16E,18E,22E,26E)-12,21-dimethoxy-2,6,8,10,14,19,23,25,27,31-decamethyldotriaconta-2,6,10,14,16,18,22,26,30-nonaene is sourced from PubChem (CID 59977353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).