(6E,10E,12E,21E,25E,28E)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,21,25,28-heptaene

C41H70O — CID 162393526

IUPAC(6E,10E,12E,21E,25E,28E)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,21,25,28-heptaene
SMILESCOC(C)(C)C/C=C/C(C)/C=C/CC(C)/C=C/CC(C)CCCCC(C)/C=C/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C41H70O/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/h15-16,18-20,24,26-28,31-32,35-36,39-40H,12-14,17,21-23,25,29-30,33H2,1-11H3/b24-15+,28-16+,31-18+,32-19+,37-26+,38-27+
InChIKeyXRAARVPLRVJHDS-HPFLBWRESA-N
MW579.01 g/mol
LogP13.33
Rot. Bonds23

About (6E,10E,12E,21E,25E,28E)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,21,25,28-heptaene

(6E,10E,12E,21E,25E,28E)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,21,25,28-heptaene (PubChem CID 162393526) has the molecular formula C41H70O and a molecular weight of 579.01 g/mol. Its IUPAC name is (6E,10E,12E,21E,25E,28E)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,21,25,28-heptaene.

Molecular Properties

Compound Name(6E,10E,12E,21E,25E,28E)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,21,25,28-heptaene
PubChem CID162393526
Molecular FormulaC41H70O
Molecular Weight579.01 g/mol
Exact Mass578.54
IUPAC Name(6E,10E,12E,21E,25E,28E)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,21,25,28-heptaene
SMILESCOC(C)(C)C/C=C/C(C)/C=C/CC(C)/C=C/CC(C)CCCCC(C)/C=C/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C41H70O/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/h15-16,18-20,24,26-28,31-32,35-36,39-40H,12-14,17,21-23,25,29-30,33H2,1-11H3/b24-15+,28-16+,31-18+,32-19+,37-26+,38-27+
InChIKeyXRAARVPLRVJHDS-HPFLBWRESA-N
XLogP13.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds23
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.01
LogP ≤ 513.33
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 (6E,10E,12E,21E,25E,28E)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,21,25,28-heptaene?
The IUPAC name of (6E,10E,12E,21E,25E,28E)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,21,25,28-heptaene (CID 162393526) is (6E,10E,12E,21E,25E,28E)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,21,25,28-heptaene.
What is the SMILES notation for (6E,10E,12E,21E,25E,28E)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,21,25,28-heptaene?
The canonical SMILES for (6E,10E,12E,21E,25E,28E)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,21,25,28-heptaene is COC(C)(C)C/C=C/C(C)/C=C/CC(C)/C=C/CC(C)CCCCC(C)/C=C/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of (6E,10E,12E,21E,25E,28E)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,21,25,28-heptaene?
The InChIKey is XRAARVPLRVJHDS-HPFLBWRESA-N. The full InChI is InChI=1S/C41H70O/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/h15-16,18-20,24,26-28,31-32,35-36,39-40H,12-14,17,21-23,25,29-30,33H2,1-11H3/b24-15+,28-16+,31-18+,32-19+,37-26+,38-27+.
What are the key properties of (6E,10E,12E,21E,25E,28E)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,21,25,28-heptaene?
(6E,10E,12E,21E,25E,28E)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,21,25,28-heptaene has a molecular weight of 579.01 g/mol, XLogP of 13.33, 23 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,10E,12E,21E,25E,28E)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,21,25,28-heptaene is sourced from PubChem (CID 162393526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).