1-[2-[2-[2-(3,3-dimethylpentoxy)ethoxy]ethoxy]ethyl]-4-(3,3-dimethylpentyl)triazole

C22H43N3O3 — CID 170094676

IUPAC1-[2-[2-[2-(3,3-dimethylpentoxy)ethoxy]ethoxy]ethyl]-4-(3,3-dimethylpentyl)triazole
SMILESCCC(C)(C)CCOCCOCCOCCn1cc(CCC(C)(C)CC)nn1
InChIInChI=1S/C22H43N3O3/c1-7-21(3,4)10-9-20-19-25(24-23-20)12-14-27-16-18-28-17-15-26-13-11-22(5,6)8-2/h19H,7-18H2,1-6H3
InChIKeyCHTXTFMFJPEYMQ-UHFFFAOYSA-N
MW397.60 g/mol
LogP4.52
Rot. Bonds17

About 1-[2-[2-[2-(3,3-dimethylpentoxy)ethoxy]ethoxy]ethyl]-4-(3,3-dimethylpentyl)triazole

1-[2-[2-[2-(3,3-dimethylpentoxy)ethoxy]ethoxy]ethyl]-4-(3,3-dimethylpentyl)triazole (PubChem CID 170094676) has the molecular formula C22H43N3O3 and a molecular weight of 397.60 g/mol. Its IUPAC name is 1-[2-[2-[2-(3,3-dimethylpentoxy)ethoxy]ethoxy]ethyl]-4-(3,3-dimethylpentyl)triazole.

Molecular Properties

Compound Name1-[2-[2-[2-(3,3-dimethylpentoxy)ethoxy]ethoxy]ethyl]-4-(3,3-dimethylpentyl)triazole
PubChem CID170094676
Molecular FormulaC22H43N3O3
Molecular Weight397.60 g/mol
Exact Mass397.33
IUPAC Name1-[2-[2-[2-(3,3-dimethylpentoxy)ethoxy]ethoxy]ethyl]-4-(3,3-dimethylpentyl)triazole
SMILESCCC(C)(C)CCOCCOCCOCCn1cc(CCC(C)(C)CC)nn1
InChIInChI=1S/C22H43N3O3/c1-7-21(3,4)10-9-20-19-25(24-23-20)12-14-27-16-18-28-17-15-26-13-11-22(5,6)8-2/h19H,7-18H2,1-6H3
InChIKeyCHTXTFMFJPEYMQ-UHFFFAOYSA-N
XLogP4.52
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.60
LogP ≤ 54.52
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-dimethylpentoxy)ethoxy]ethoxy]ethyl]-4-(3,3-dimethylpentyl)triazole?
The IUPAC name of 1-[2-[2-[2-(3,3-dimethylpentoxy)ethoxy]ethoxy]ethyl]-4-(3,3-dimethylpentyl)triazole (CID 170094676) is 1-[2-[2-[2-(3,3-dimethylpentoxy)ethoxy]ethoxy]ethyl]-4-(3,3-dimethylpentyl)triazole.
What is the SMILES notation for 1-[2-[2-[2-(3,3-dimethylpentoxy)ethoxy]ethoxy]ethyl]-4-(3,3-dimethylpentyl)triazole?
The canonical SMILES for 1-[2-[2-[2-(3,3-dimethylpentoxy)ethoxy]ethoxy]ethyl]-4-(3,3-dimethylpentyl)triazole is CCC(C)(C)CCOCCOCCOCCn1cc(CCC(C)(C)CC)nn1.
What is the InChIKey of 1-[2-[2-[2-(3,3-dimethylpentoxy)ethoxy]ethoxy]ethyl]-4-(3,3-dimethylpentyl)triazole?
The InChIKey is CHTXTFMFJPEYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43N3O3/c1-7-21(3,4)10-9-20-19-25(24-23-20)12-14-27-16-18-28-17-15-26-13-11-22(5,6)8-2/h19H,7-18H2,1-6H3.
What are the key properties of 1-[2-[2-[2-(3,3-dimethylpentoxy)ethoxy]ethoxy]ethyl]-4-(3,3-dimethylpentyl)triazole?
1-[2-[2-[2-(3,3-dimethylpentoxy)ethoxy]ethoxy]ethyl]-4-(3,3-dimethylpentyl)triazole has a molecular weight of 397.60 g/mol, XLogP of 4.52, 17 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-dimethylpentoxy)ethoxy]ethoxy]ethyl]-4-(3,3-dimethylpentyl)triazole is sourced from PubChem (CID 170094676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).