2,6,10,14,19,23,27,31-octamethyldotriaconta-8,10,12,14,16,18,20,22,24-nonaene

C40H64 — CID 85447618

IUPAC2,6,10,14,19,23,27,31-octamethyldotriaconta-8,10,12,14,16,18,20,22,24-nonaene
SMILESCC(C=CC=C(C)C=CCC(C)CCCC(C)C)=CC=CC=C(C)C=CC=C(C)C=CCC(C)CCCC(C)C
InChIInChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-18,21-22,25-26,29-34,37-38H,13-14,19-20,23-24,27-28H2,1-10H3
InChIKeyOKDGMNDOILHHFK-UHFFFAOYSA-N
MW544.95 g/mol
LogP13.26
Rot. Bonds20

About 2,6,10,14,19,23,27,31-octamethyldotriaconta-8,10,12,14,16,18,20,22,24-nonaene

2,6,10,14,19,23,27,31-octamethyldotriaconta-8,10,12,14,16,18,20,22,24-nonaene (PubChem CID 85447618) has the molecular formula C40H64 and a molecular weight of 544.95 g/mol. Its IUPAC name is 2,6,10,14,19,23,27,31-octamethyldotriaconta-8,10,12,14,16,18,20,22,24-nonaene.

Molecular Properties

Compound Name2,6,10,14,19,23,27,31-octamethyldotriaconta-8,10,12,14,16,18,20,22,24-nonaene
PubChem CID85447618
Molecular FormulaC40H64
Molecular Weight544.95 g/mol
Exact Mass544.50
IUPAC Name2,6,10,14,19,23,27,31-octamethyldotriaconta-8,10,12,14,16,18,20,22,24-nonaene
SMILESCC(C=CC=C(C)C=CCC(C)CCCC(C)C)=CC=CC=C(C)C=CC=C(C)C=CCC(C)CCCC(C)C
InChIInChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-18,21-22,25-26,29-34,37-38H,13-14,19-20,23-24,27-28H2,1-10H3
InChIKeyOKDGMNDOILHHFK-UHFFFAOYSA-N
XLogP13.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.95
LogP ≤ 513.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6,10,14,19,23,27,31-octamethyldotriaconta-8,10,12,14,16,18,20,22,24-nonaene?
The IUPAC name of 2,6,10,14,19,23,27,31-octamethyldotriaconta-8,10,12,14,16,18,20,22,24-nonaene (CID 85447618) is 2,6,10,14,19,23,27,31-octamethyldotriaconta-8,10,12,14,16,18,20,22,24-nonaene.
What is the SMILES notation for 2,6,10,14,19,23,27,31-octamethyldotriaconta-8,10,12,14,16,18,20,22,24-nonaene?
The canonical SMILES for 2,6,10,14,19,23,27,31-octamethyldotriaconta-8,10,12,14,16,18,20,22,24-nonaene is CC(C=CC=C(C)C=CCC(C)CCCC(C)C)=CC=CC=C(C)C=CC=C(C)C=CCC(C)CCCC(C)C.
What is the InChIKey of 2,6,10,14,19,23,27,31-octamethyldotriaconta-8,10,12,14,16,18,20,22,24-nonaene?
The InChIKey is OKDGMNDOILHHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-18,21-22,25-26,29-34,37-38H,13-14,19-20,23-24,27-28H2,1-10H3.
What are the key properties of 2,6,10,14,19,23,27,31-octamethyldotriaconta-8,10,12,14,16,18,20,22,24-nonaene?
2,6,10,14,19,23,27,31-octamethyldotriaconta-8,10,12,14,16,18,20,22,24-nonaene has a molecular weight of 544.95 g/mol, XLogP of 13.26, 20 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,10,14,19,23,27,31-octamethyldotriaconta-8,10,12,14,16,18,20,22,24-nonaene is sourced from PubChem (CID 85447618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).