4-tert-butyl-1-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazole

C28H55N3O8 — CID 166022996

About 4-tert-butyl-1-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazole

4-tert-butyl-1-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazole (PubChem CID 166022996) has the molecular formula C28H55N3O8 and a molecular weight of 561.76 g/mol. Its IUPAC name is 4-tert-butyl-1-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazole.

Molecular Properties

• Compound Name: 4-tert-butyl-1-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazole
• PubChem CID: 166022996
• Molecular Formula: C28H55N3O8
• Molecular Weight: 561.76 g/mol
• Exact Mass: 561.40
• IUPAC Name: 4-tert-butyl-1-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazole
• SMILES: CC(C)(C)CCOCCOCCOCCOCCOCCOCCOCCOCCn1cc(C(C)(C)C)nn1
• InChI: InChI=1S/C28H55N3O8/c1-27(2,3)7-9-32-11-13-34-15-17-36-19-21-38-23-24-39-22-20-37-18-16-35-14-12-33-10-8-31-25-26(29-30-31)28(4,5)6/h25H,7-24H2,1-6H3
• InChIKey: CFFGFOVBMWJBOU-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 104.55 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 26
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.76
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazole?

The IUPAC name of 4-tert-butyl-1-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazole (CID 166022996) is 4-tert-butyl-1-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazole.

What is the SMILES notation for 4-tert-butyl-1-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazole?

The canonical SMILES for 4-tert-butyl-1-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazole is CC(C)(C)CCOCCOCCOCCOCCOCCOCCOCCOCCn1cc(C(C)(C)C)nn1.

What is the InChIKey of 4-tert-butyl-1-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazole?

The InChIKey is CFFGFOVBMWJBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H55N3O8/c1-27(2,3)7-9-32-11-13-34-15-17-36-19-21-38-23-24-39-22-20-37-18-16-35-14-12-33-10-8-31-25-26(29-30-31)28(4,5)6/h25H,7-24H2,1-6H3.

What are the key properties of 4-tert-butyl-1-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazole?

4-tert-butyl-1-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazole has a molecular weight of 561.76 g/mol, XLogP of 3.14, 26 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-1-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazole is sourced from PubChem (CID 166022996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).