(4E,6E,8E,11E,24E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,11,24,28-hexaene

C42H74O2 — CID 73437602

About (4E,6E,8E,11E,24E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,11,24,28-hexaene

(4E,6E,8E,11E,24E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,11,24,28-hexaene (PubChem CID 73437602) has the molecular formula C42H74O2 and a molecular weight of 611.05 g/mol. Its IUPAC name is (4E,6E,8E,11E,24E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,11,24,28-hexaene.

Molecular Properties

• Compound Name: (4E,6E,8E,11E,24E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,11,24,28-hexaene
• PubChem CID: 73437602
• Molecular Formula: C42H74O2
• Molecular Weight: 611.05 g/mol
• Exact Mass: 610.57
• IUPAC Name: (4E,6E,8E,11E,24E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,11,24,28-hexaene
• SMILES: COC(C)(C)C/C=C/C(C)=C/C=C/C(C)/C=C/CC(C)CCCCC(C)CCCC(C)/C=C/CC(C)/C=C/CC(C)(C)OC
• InChI: InChI=1S/C42H74O2/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/h15,17-20,25,27-29,31-32,35-38,40H,13-14,16,21-24,26,30,33-34H2,1-12H3/b25-15+,27-17+,28-18+,31-19+,32-20+,39-29+
• InChIKey: DKZZRBDARFOMEG-ZDEGJLAESA-N
• XLogP: 13.04
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 25
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.05
LogP ≤ 5	13.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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'}

Frequently Asked Questions

What is the IUPAC name of (4E,6E,8E,11E,24E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,11,24,28-hexaene?

The IUPAC name of (4E,6E,8E,11E,24E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,11,24,28-hexaene (CID 73437602) is (4E,6E,8E,11E,24E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,11,24,28-hexaene.

What is the SMILES notation for (4E,6E,8E,11E,24E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,11,24,28-hexaene?

The canonical SMILES for (4E,6E,8E,11E,24E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,11,24,28-hexaene is COC(C)(C)C/C=C/C(C)=C/C=C/C(C)/C=C/CC(C)CCCCC(C)CCCC(C)/C=C/CC(C)/C=C/CC(C)(C)OC.

What is the InChIKey of (4E,6E,8E,11E,24E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,11,24,28-hexaene?

The InChIKey is DKZZRBDARFOMEG-ZDEGJLAESA-N. The full InChI is InChI=1S/C42H74O2/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/h15,17-20,25,27-29,31-32,35-38,40H,13-14,16,21-24,26,30,33-34H2,1-12H3/b25-15+,27-17+,28-18+,31-19+,32-20+,39-29+.

What are the key properties of (4E,6E,8E,11E,24E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,11,24,28-hexaene?

(4E,6E,8E,11E,24E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,11,24,28-hexaene has a molecular weight of 611.05 g/mol, XLogP of 13.04, 25 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,6E,8E,11E,24E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,11,24,28-hexaene is sourced from PubChem (CID 73437602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).