4-(3,3-dimethylbutyl)-1-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethyl]triazole

C20H39N3O3 — CID 170092527

IUPAC4-(3,3-dimethylbutyl)-1-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethyl]triazole
SMILESCC(C)CCCOCCOCCOCCn1cc(CCC(C)(C)C)nn1
InChIInChI=1S/C20H39N3O3/c1-18(2)7-6-11-24-13-15-26-16-14-25-12-10-23-17-19(21-22-23)8-9-20(3,4)5/h17-18H,6-16H2,1-5H3
InChIKeyWJPXLGJDVJEULL-UHFFFAOYSA-N
MW369.55 g/mol
LogP3.74
Rot. Bonds15

About 4-(3,3-dimethylbutyl)-1-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethyl]triazole

4-(3,3-dimethylbutyl)-1-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethyl]triazole (PubChem CID 170092527) has the molecular formula C20H39N3O3 and a molecular weight of 369.55 g/mol. Its IUPAC name is 4-(3,3-dimethylbutyl)-1-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethyl]triazole.

Molecular Properties

Compound Name4-(3,3-dimethylbutyl)-1-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethyl]triazole
PubChem CID170092527
Molecular FormulaC20H39N3O3
Molecular Weight369.55 g/mol
Exact Mass369.30
IUPAC Name4-(3,3-dimethylbutyl)-1-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethyl]triazole
SMILESCC(C)CCCOCCOCCOCCn1cc(CCC(C)(C)C)nn1
InChIInChI=1S/C20H39N3O3/c1-18(2)7-6-11-24-13-15-26-16-14-25-12-10-23-17-19(21-22-23)8-9-20(3,4)5/h17-18H,6-16H2,1-5H3
InChIKeyWJPXLGJDVJEULL-UHFFFAOYSA-N
XLogP3.74
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.55
LogP ≤ 53.74
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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Related Compounds

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
1-[3-(3,3-dimethylbutoxy)propyl]-4-(2-methylpropyl)triazole
CID 177117041
2-[2-[4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]triazol-1-yl]ethoxy]ethyl 2-methylpropanoate
CID 129076722
1-[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethyl]-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazole
CID 174340368
4-(chloromethyl)-1-[2-(3-methylbutoxy)ethyl]triazole
CID 62400452
3-methyl-N-[2-[2-[2-[2-[2-[4-(5-methylhexyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]butanamide
CID 169018887
4-[6-(3,3-dimethylbutoxy)-3-methylidenehexyl]-1-[2-(5,5-dimethyl-4-methylidenehexoxy)ethyl]triazole
CID 58408548
1-(4-methylpentyl)-4-(2-propan-2-yloxyethyl)triazole
CID 155405262
4-(2-chloroethyl)-1-[2-(2-methylpropoxy)ethyl]triazole
CID 106456469
2,5-dimethylhexane;2,8-dimethylnonan-3-one;1-[2-(3-methylbutoxy)ethyl]-4-(4-methylpentyl)triazole;3-methyl-1-(3-methylbutoxy)butane;2-methyl-7-(3-methylbutoxy)heptan-3-one;3-methyl-1-(4-methylpentoxy)butan-2-one;3-methyl-1-[2-[4-(4-methylpentyl)triazol-1-yl]ethoxy]butan-2-one
CID 165086970
1-[2-[2-(3-methylbutoxy)ethoxy]ethyl]-4-(2-propan-2-yloxyethoxymethyl)triazole
CID 171725793
ethane;1-[1-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]propan-1-one
CID 163269188

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylbutyl)-1-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethyl]triazole?
The IUPAC name of 4-(3,3-dimethylbutyl)-1-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethyl]triazole (CID 170092527) is 4-(3,3-dimethylbutyl)-1-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethyl]triazole.
What is the SMILES notation for 4-(3,3-dimethylbutyl)-1-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethyl]triazole?
The canonical SMILES for 4-(3,3-dimethylbutyl)-1-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethyl]triazole is CC(C)CCCOCCOCCOCCn1cc(CCC(C)(C)C)nn1.
What is the InChIKey of 4-(3,3-dimethylbutyl)-1-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethyl]triazole?
The InChIKey is WJPXLGJDVJEULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N3O3/c1-18(2)7-6-11-24-13-15-26-16-14-25-12-10-23-17-19(21-22-23)8-9-20(3,4)5/h17-18H,6-16H2,1-5H3.
What are the key properties of 4-(3,3-dimethylbutyl)-1-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethyl]triazole?
4-(3,3-dimethylbutyl)-1-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethyl]triazole has a molecular weight of 369.55 g/mol, XLogP of 3.74, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylbutyl)-1-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethyl]triazole is sourced from PubChem (CID 170092527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).