4-[6-(3,3-dimethylbutoxy)-3-methylidenehexyl]-1-[2-(5,5-dimethyl-4-methylidenehexoxy)ethyl]triazole

C26H47N3O2 — CID 58408548

About 4-[6-(3,3-dimethylbutoxy)-3-methylidenehexyl]-1-[2-(5,5-dimethyl-4-methylidenehexoxy)ethyl]triazole

4-[6-(3,3-dimethylbutoxy)-3-methylidenehexyl]-1-[2-(5,5-dimethyl-4-methylidenehexoxy)ethyl]triazole (PubChem CID 58408548) has the molecular formula C26H47N3O2 and a molecular weight of 433.68 g/mol. Its IUPAC name is 4-[6-(3,3-dimethylbutoxy)-3-methylidenehexyl]-1-[2-(5,5-dimethyl-4-methylidenehexoxy)ethyl]triazole.

Molecular Properties

• Compound Name: 4-[6-(3,3-dimethylbutoxy)-3-methylidenehexyl]-1-[2-(5,5-dimethyl-4-methylidenehexoxy)ethyl]triazole
• PubChem CID: 58408548
• Molecular Formula: C26H47N3O2
• Molecular Weight: 433.68 g/mol
• Exact Mass: 433.37
• IUPAC Name: 4-[6-(3,3-dimethylbutoxy)-3-methylidenehexyl]-1-[2-(5,5-dimethyl-4-methylidenehexoxy)ethyl]triazole
• SMILES: C=C(CCCOCCC(C)(C)C)CCc1cn(CCOCCCC(=C)C(C)(C)C)nn1
• InChI: InChI=1S/C26H47N3O2/c1-22(11-9-17-30-19-15-25(3,4)5)13-14-24-21-29(28-27-24)16-20-31-18-10-12-23(2)26(6,7)8/h21H,1-2,9-20H2,3-8H3
• InChIKey: QLFUFKSYKVEZMN-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 49.17 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.68
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-(3,3-dimethylbutoxy)-3-methylidenehexyl]-1-[2-(5,5-dimethyl-4-methylidenehexoxy)ethyl]triazole?

The IUPAC name of 4-[6-(3,3-dimethylbutoxy)-3-methylidenehexyl]-1-[2-(5,5-dimethyl-4-methylidenehexoxy)ethyl]triazole (CID 58408548) is 4-[6-(3,3-dimethylbutoxy)-3-methylidenehexyl]-1-[2-(5,5-dimethyl-4-methylidenehexoxy)ethyl]triazole.

What is the SMILES notation for 4-[6-(3,3-dimethylbutoxy)-3-methylidenehexyl]-1-[2-(5,5-dimethyl-4-methylidenehexoxy)ethyl]triazole?

The canonical SMILES for 4-[6-(3,3-dimethylbutoxy)-3-methylidenehexyl]-1-[2-(5,5-dimethyl-4-methylidenehexoxy)ethyl]triazole is C=C(CCCOCCC(C)(C)C)CCc1cn(CCOCCCC(=C)C(C)(C)C)nn1.

What is the InChIKey of 4-[6-(3,3-dimethylbutoxy)-3-methylidenehexyl]-1-[2-(5,5-dimethyl-4-methylidenehexoxy)ethyl]triazole?

The InChIKey is QLFUFKSYKVEZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47N3O2/c1-22(11-9-17-30-19-15-25(3,4)5)13-14-24-21-29(28-27-24)16-20-31-18-10-12-23(2)26(6,7)8/h21H,1-2,9-20H2,3-8H3.

What are the key properties of 4-[6-(3,3-dimethylbutoxy)-3-methylidenehexyl]-1-[2-(5,5-dimethyl-4-methylidenehexoxy)ethyl]triazole?

4-[6-(3,3-dimethylbutoxy)-3-methylidenehexyl]-1-[2-(5,5-dimethyl-4-methylidenehexoxy)ethyl]triazole has a molecular weight of 433.68 g/mol, XLogP of 6.40, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(3,3-dimethylbutoxy)-3-methylidenehexyl]-1-[2-(5,5-dimethyl-4-methylidenehexoxy)ethyl]triazole is sourced from PubChem (CID 58408548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).