1-[2-[4-(2,2-dimethylpropyl)triazol-1-yl]ethoxy]-4-methylpentan-3-one

C15H27N3O2 — CID 171574479

IUPAC1-[2-[4-(2,2-dimethylpropyl)triazol-1-yl]ethoxy]-4-methylpentan-3-one
SMILESCC(C)C(=O)CCOCCn1cc(CC(C)(C)C)nn1
InChIInChI=1S/C15H27N3O2/c1-12(2)14(19)6-8-20-9-7-18-11-13(16-17-18)10-15(3,4)5/h11-12H,6-10H2,1-5H3
InChIKeyHYCJDGMDLCCCSX-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.50
Rot. Bonds8

About 1-[2-[4-(2,2-dimethylpropyl)triazol-1-yl]ethoxy]-4-methylpentan-3-one

1-[2-[4-(2,2-dimethylpropyl)triazol-1-yl]ethoxy]-4-methylpentan-3-one (PubChem CID 171574479) has the molecular formula C15H27N3O2 and a molecular weight of 281.40 g/mol. Its IUPAC name is 1-[2-[4-(2,2-dimethylpropyl)triazol-1-yl]ethoxy]-4-methylpentan-3-one.

Molecular Properties

Compound Name1-[2-[4-(2,2-dimethylpropyl)triazol-1-yl]ethoxy]-4-methylpentan-3-one
PubChem CID171574479
Molecular FormulaC15H27N3O2
Molecular Weight281.40 g/mol
Exact Mass281.21
IUPAC Name1-[2-[4-(2,2-dimethylpropyl)triazol-1-yl]ethoxy]-4-methylpentan-3-one
SMILESCC(C)C(=O)CCOCCn1cc(CC(C)(C)C)nn1
InChIInChI=1S/C15H27N3O2/c1-12(2)14(19)6-8-20-9-7-18-11-13(16-17-18)10-15(3,4)5/h11-12H,6-10H2,1-5H3
InChIKeyHYCJDGMDLCCCSX-UHFFFAOYSA-N
XLogP2.50
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[2-[2-(4-tert-butyltriazol-1-yl)ethoxy]ethoxy]ethoxy]-4-methylpentan-3-one;ethane
CID 155711129
4-methyl-1-[1-[2-(2-propoxyethoxy)ethyl]triazol-4-yl]pentan-3-one
CID 167447960
4-(2,2-dimethylpropyl)-1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl]triazole
CID 164700684
4-(2,2-dimethylpropyl)-1-[2-(2-propoxyethoxy)ethyl]triazole
CID 158140724
2-[2-[4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]triazol-1-yl]ethoxy]ethyl 2-methylpropanoate
CID 129076722
2-methyl-7-[4-[2-[2-(3-oxobutoxy)ethoxy]ethoxymethyl]triazol-1-yl]heptan-3-one
CID 138632876
4-methyl-1-[4-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxymethyl]triazol-1-yl]pentan-3-one
CID 154684338
1-[1-[2-(2-hydroxyethoxy)ethyl]triazol-4-yl]-2-methylpropan-2-ol
CID 90985884
4-[2-[2-[2-(4-ethyltriazol-1-yl)ethoxy]ethoxy]ethoxy]butan-2-one
CID 167077241
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-(7,7-dimethyloctyl)-4-(2,2-dimethylpropyl)triazole
CID 138467323
N-methyl-3-[2-[2-[2-[2-[4-[[3-(3-methylbutan-2-ylamino)-3-oxopropoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanamide
CID 161238580

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2,2-dimethylpropyl)triazol-1-yl]ethoxy]-4-methylpentan-3-one?
The IUPAC name of 1-[2-[4-(2,2-dimethylpropyl)triazol-1-yl]ethoxy]-4-methylpentan-3-one (CID 171574479) is 1-[2-[4-(2,2-dimethylpropyl)triazol-1-yl]ethoxy]-4-methylpentan-3-one.
What is the SMILES notation for 1-[2-[4-(2,2-dimethylpropyl)triazol-1-yl]ethoxy]-4-methylpentan-3-one?
The canonical SMILES for 1-[2-[4-(2,2-dimethylpropyl)triazol-1-yl]ethoxy]-4-methylpentan-3-one is CC(C)C(=O)CCOCCn1cc(CC(C)(C)C)nn1.
What is the InChIKey of 1-[2-[4-(2,2-dimethylpropyl)triazol-1-yl]ethoxy]-4-methylpentan-3-one?
The InChIKey is HYCJDGMDLCCCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2/c1-12(2)14(19)6-8-20-9-7-18-11-13(16-17-18)10-15(3,4)5/h11-12H,6-10H2,1-5H3.
What are the key properties of 1-[2-[4-(2,2-dimethylpropyl)triazol-1-yl]ethoxy]-4-methylpentan-3-one?
1-[2-[4-(2,2-dimethylpropyl)triazol-1-yl]ethoxy]-4-methylpentan-3-one has a molecular weight of 281.40 g/mol, XLogP of 2.50, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(2,2-dimethylpropyl)triazol-1-yl]ethoxy]-4-methylpentan-3-one is sourced from PubChem (CID 171574479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).