1-[2-[2-[2-(3,3-dimethylhexoxy)ethoxy]ethoxy]ethyl]-4-(2,2-dimethylpropyl)triazole

C21H41N3O3 — CID 167018476

IUPAC1-[2-[2-[2-(3,3-dimethylhexoxy)ethoxy]ethoxy]ethyl]-4-(2,2-dimethylpropyl)triazole
SMILESCCCC(C)(C)CCOCCOCCOCCn1cc(CC(C)(C)C)nn1
InChIInChI=1S/C21H41N3O3/c1-7-8-21(5,6)9-11-25-13-15-27-16-14-26-12-10-24-18-19(22-23-24)17-20(2,3)4/h18H,7-17H2,1-6H3
InChIKeyGSIPJCBLIQQTIV-UHFFFAOYSA-N
MW383.58 g/mol
LogP4.13
Rot. Bonds15

About 1-[2-[2-[2-(3,3-dimethylhexoxy)ethoxy]ethoxy]ethyl]-4-(2,2-dimethylpropyl)triazole

1-[2-[2-[2-(3,3-dimethylhexoxy)ethoxy]ethoxy]ethyl]-4-(2,2-dimethylpropyl)triazole (PubChem CID 167018476) has the molecular formula C21H41N3O3 and a molecular weight of 383.58 g/mol. Its IUPAC name is 1-[2-[2-[2-(3,3-dimethylhexoxy)ethoxy]ethoxy]ethyl]-4-(2,2-dimethylpropyl)triazole.

Molecular Properties

Compound Name1-[2-[2-[2-(3,3-dimethylhexoxy)ethoxy]ethoxy]ethyl]-4-(2,2-dimethylpropyl)triazole
PubChem CID167018476
Molecular FormulaC21H41N3O3
Molecular Weight383.58 g/mol
Exact Mass383.31
IUPAC Name1-[2-[2-[2-(3,3-dimethylhexoxy)ethoxy]ethoxy]ethyl]-4-(2,2-dimethylpropyl)triazole
SMILESCCCC(C)(C)CCOCCOCCOCCn1cc(CC(C)(C)C)nn1
InChIInChI=1S/C21H41N3O3/c1-7-8-21(5,6)9-11-25-13-15-27-16-14-26-12-10-24-18-19(22-23-24)17-20(2,3)4/h18H,7-17H2,1-6H3
InChIKeyGSIPJCBLIQQTIV-UHFFFAOYSA-N
XLogP4.13
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.58
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-(3,3-dimethylhexoxy)ethoxy]ethoxy]ethyl]-4-(2,2-dimethylpropyl)triazole?
The IUPAC name of 1-[2-[2-[2-(3,3-dimethylhexoxy)ethoxy]ethoxy]ethyl]-4-(2,2-dimethylpropyl)triazole (CID 167018476) is 1-[2-[2-[2-(3,3-dimethylhexoxy)ethoxy]ethoxy]ethyl]-4-(2,2-dimethylpropyl)triazole.
What is the SMILES notation for 1-[2-[2-[2-(3,3-dimethylhexoxy)ethoxy]ethoxy]ethyl]-4-(2,2-dimethylpropyl)triazole?
The canonical SMILES for 1-[2-[2-[2-(3,3-dimethylhexoxy)ethoxy]ethoxy]ethyl]-4-(2,2-dimethylpropyl)triazole is CCCC(C)(C)CCOCCOCCOCCn1cc(CC(C)(C)C)nn1.
What is the InChIKey of 1-[2-[2-[2-(3,3-dimethylhexoxy)ethoxy]ethoxy]ethyl]-4-(2,2-dimethylpropyl)triazole?
The InChIKey is GSIPJCBLIQQTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N3O3/c1-7-8-21(5,6)9-11-25-13-15-27-16-14-26-12-10-24-18-19(22-23-24)17-20(2,3)4/h18H,7-17H2,1-6H3.
What are the key properties of 1-[2-[2-[2-(3,3-dimethylhexoxy)ethoxy]ethoxy]ethyl]-4-(2,2-dimethylpropyl)triazole?
1-[2-[2-[2-(3,3-dimethylhexoxy)ethoxy]ethoxy]ethyl]-4-(2,2-dimethylpropyl)triazole has a molecular weight of 383.58 g/mol, XLogP of 4.13, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-(3,3-dimethylhexoxy)ethoxy]ethoxy]ethyl]-4-(2,2-dimethylpropyl)triazole is sourced from PubChem (CID 167018476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).