(6R,18E,22E,26E,28E)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,18,22,26,28-pentaene

C41H74O — CID 163410339

IUPAC(6R,18E,22E,26E,28E)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,18,22,26,28-pentaene
SMILESCOC(C)(C)C/C=C/C(C)=C/CC/C(C)=C/CC/C(C)=C/CCCC(C)CCCC(C)CCC[C@@H](C)CCC=C(C)C
InChIInChI=1S/C41H74O/c1-34(2)20-14-23-37(5)26-17-29-38(6)27-15-24-35(3)21-12-13-22-36(4)25-16-28-39(7)30-18-31-40(8)32-19-33-41(9,10)42-11/h19-20,22,28,31-32,35,37-38H,12-18,21,23-27,29-30,33H2,1-11H3/b32-19+,36-22+,39-28+,40-31+/t35?,37-,38?/m0/s1
InChIKeyYTEYZWLMACEANA-HBWRUMKJSA-N
MW583.04 g/mol
LogP13.92
Rot. Bonds25

About (6R,18E,22E,26E,28E)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,18,22,26,28-pentaene

(6R,18E,22E,26E,28E)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,18,22,26,28-pentaene (PubChem CID 163410339) has the molecular formula C41H74O and a molecular weight of 583.04 g/mol. Its IUPAC name is (6R,18E,22E,26E,28E)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,18,22,26,28-pentaene.

Molecular Properties

Compound Name(6R,18E,22E,26E,28E)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,18,22,26,28-pentaene
PubChem CID163410339
Molecular FormulaC41H74O
Molecular Weight583.04 g/mol
Exact Mass582.57
IUPAC Name(6R,18E,22E,26E,28E)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,18,22,26,28-pentaene
SMILESCOC(C)(C)C/C=C/C(C)=C/CC/C(C)=C/CC/C(C)=C/CCCC(C)CCCC(C)CCC[C@@H](C)CCC=C(C)C
InChIInChI=1S/C41H74O/c1-34(2)20-14-23-37(5)26-17-29-38(6)27-15-24-35(3)21-12-13-22-36(4)25-16-28-39(7)30-18-31-40(8)32-19-33-41(9,10)42-11/h19-20,22,28,31-32,35,37-38H,12-18,21,23-27,29-30,33H2,1-11H3/b32-19+,36-22+,39-28+,40-31+/t35?,37-,38?/m0/s1
InChIKeyYTEYZWLMACEANA-HBWRUMKJSA-N
XLogP13.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds25
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.04
LogP ≤ 513.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6R,18E,22E,26E,28E)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,18,22,26,28-pentaene?
The IUPAC name of (6R,18E,22E,26E,28E)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,18,22,26,28-pentaene (CID 163410339) is (6R,18E,22E,26E,28E)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,18,22,26,28-pentaene.
What is the SMILES notation for (6R,18E,22E,26E,28E)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,18,22,26,28-pentaene?
The canonical SMILES for (6R,18E,22E,26E,28E)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,18,22,26,28-pentaene is COC(C)(C)C/C=C/C(C)=C/CC/C(C)=C/CC/C(C)=C/CCCC(C)CCCC(C)CCC[C@@H](C)CCC=C(C)C.
What is the InChIKey of (6R,18E,22E,26E,28E)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,18,22,26,28-pentaene?
The InChIKey is YTEYZWLMACEANA-HBWRUMKJSA-N. The full InChI is InChI=1S/C41H74O/c1-34(2)20-14-23-37(5)26-17-29-38(6)27-15-24-35(3)21-12-13-22-36(4)25-16-28-39(7)30-18-31-40(8)32-19-33-41(9,10)42-11/h19-20,22,28,31-32,35,37-38H,12-18,21,23-27,29-30,33H2,1-11H3/b32-19+,36-22+,39-28+,40-31+/t35?,37-,38?/m0/s1.
What are the key properties of (6R,18E,22E,26E,28E)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,18,22,26,28-pentaene?
(6R,18E,22E,26E,28E)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,18,22,26,28-pentaene has a molecular weight of 583.04 g/mol, XLogP of 13.92, 25 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,18E,22E,26E,28E)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,18,22,26,28-pentaene is sourced from PubChem (CID 163410339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).