1-[2-[2-[2-[2-[2-[5-[2-(3,3-dimethylbutoxy)ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(3,3-dimethylbutyl)triazole

C31H61N3O7 — CID 170094680

About 1-[2-[2-[2-[2-[2-[5-[2-(3,3-dimethylbutoxy)ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(3,3-dimethylbutyl)triazole

1-[2-[2-[2-[2-[2-[5-[2-(3,3-dimethylbutoxy)ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(3,3-dimethylbutyl)triazole (PubChem CID 170094680) has the molecular formula C31H61N3O7 and a molecular weight of 587.84 g/mol. Its IUPAC name is 1-[2-[2-[2-[2-[2-[5-[2-(3,3-dimethylbutoxy)ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(3,3-dimethylbutyl)triazole.

Molecular Properties

• Compound Name: 1-[2-[2-[2-[2-[2-[5-[2-(3,3-dimethylbutoxy)ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(3,3-dimethylbutyl)triazole
• PubChem CID: 170094680
• Molecular Formula: C31H61N3O7
• Molecular Weight: 587.84 g/mol
• Exact Mass: 587.45
• IUPAC Name: 1-[2-[2-[2-[2-[2-[5-[2-(3,3-dimethylbutoxy)ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(3,3-dimethylbutyl)triazole
• SMILES: CC(C)(C)CCOCCOCCCCCOCCOCCOCCOCCOCCn1cc(CCC(C)(C)C)nn1
• InChI: InChI=1S/C31H61N3O7/c1-30(2,3)11-10-29-28-34(33-32-29)13-17-38-21-23-40-25-27-41-26-24-39-22-19-36-15-9-7-8-14-35-18-20-37-16-12-31(4,5)6/h28H,7-27H2,1-6H3
• InChIKey: LUIYDZNPVHTRNQ-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 95.32 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 28
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.84
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-[2-[2-[5-[2-(3,3-dimethylbutoxy)ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(3,3-dimethylbutyl)triazole?

The IUPAC name of 1-[2-[2-[2-[2-[2-[5-[2-(3,3-dimethylbutoxy)ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(3,3-dimethylbutyl)triazole (CID 170094680) is 1-[2-[2-[2-[2-[2-[5-[2-(3,3-dimethylbutoxy)ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(3,3-dimethylbutyl)triazole.

What is the SMILES notation for 1-[2-[2-[2-[2-[2-[5-[2-(3,3-dimethylbutoxy)ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(3,3-dimethylbutyl)triazole?

The canonical SMILES for 1-[2-[2-[2-[2-[2-[5-[2-(3,3-dimethylbutoxy)ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(3,3-dimethylbutyl)triazole is CC(C)(C)CCOCCOCCCCCOCCOCCOCCOCCOCCn1cc(CCC(C)(C)C)nn1.

What is the InChIKey of 1-[2-[2-[2-[2-[2-[5-[2-(3,3-dimethylbutoxy)ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(3,3-dimethylbutyl)triazole?

The InChIKey is LUIYDZNPVHTRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H61N3O7/c1-30(2,3)11-10-29-28-34(33-32-29)13-17-38-21-23-40-25-27-41-26-24-39-22-19-36-15-9-7-8-14-35-18-20-37-16-12-31(4,5)6/h28H,7-27H2,1-6H3.

What are the key properties of 1-[2-[2-[2-[2-[2-[5-[2-(3,3-dimethylbutoxy)ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(3,3-dimethylbutyl)triazole?

1-[2-[2-[2-[2-[2-[5-[2-(3,3-dimethylbutoxy)ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(3,3-dimethylbutyl)triazole has a molecular weight of 587.84 g/mol, XLogP of 4.98, 28 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[2-[2-[2-[5-[2-(3,3-dimethylbutoxy)ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(3,3-dimethylbutyl)triazole is sourced from PubChem (CID 170094680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).