ethane;1-[1-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]propan-1-one

C19H37N3O4 — CID 163269188

IUPACethane;1-[1-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]propan-1-one
SMILESCC.CCC(=O)c1cn(CCOCCOCCOCCCC(C)C)nn1
InChIInChI=1S/C17H31N3O4.C2H6/c1-4-17(21)16-14-20(19-18-16)7-9-23-11-13-24-12-10-22-8-5-6-15(2)3;1-2/h14-15H,4-13H2,1-3H3;1-2H3
InChIKeyFIMCMSQRAFCGCW-UHFFFAOYSA-N
MW371.52 g/mol
LogP3.38
Rot. Bonds15

About ethane;1-[1-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]propan-1-one

ethane;1-[1-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]propan-1-one (PubChem CID 163269188) has the molecular formula C19H37N3O4 and a molecular weight of 371.52 g/mol. Its IUPAC name is ethane;1-[1-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]propan-1-one.

Molecular Properties

Compound Nameethane;1-[1-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]propan-1-one
PubChem CID163269188
Molecular FormulaC19H37N3O4
Molecular Weight371.52 g/mol
Exact Mass371.28
IUPAC Nameethane;1-[1-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]propan-1-one
SMILESCC.CCC(=O)c1cn(CCOCCOCCOCCCC(C)C)nn1
InChIInChI=1S/C17H31N3O4.C2H6/c1-4-17(21)16-14-20(19-18-16)7-9-23-11-13-24-12-10-22-8-5-6-15(2)3;1-2/h14-15H,4-13H2,1-3H3;1-2H3
InChIKeyFIMCMSQRAFCGCW-UHFFFAOYSA-N
XLogP3.38
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.52
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-N-propan-2-yltriazole-4-carboxamide
CID 130468342
1-[2-[2-(3-methoxypropoxy)ethoxy]ethyl]triazole-4-carboxylic acid
CID 103176665
ethane;N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]-1-(4-methylpentyl)triazole-4-carboxamide;propanal
CID 171554594
4-(3,3-dimethylbutyl)-1-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethyl]triazole
CID 170092527
1-[1-[2-(3-methoxypropoxy)ethyl]triazol-4-yl]ethanone
CID 164663036
methyl 1-[2-(2-methoxyethoxy)ethyl]triazole-4-carboxylate
CID 104601014
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-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl]triazole-4-carboxylic acid
CID 112586978
3-methyl-N-[2-[2-[2-[2-[2-[4-(5-methylhexyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]butanamide
CID 169018887
2,2,2-trifluoro-1-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]ethanone
CID 104566929
4-[2-[2-[2-[2-[2-[2-[2-[[1-(5-methylhexyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butan-2-one
CID 138710009
1-[2-[2-(3-methylbutoxy)ethoxy]ethyl]-4-(2-propan-2-yloxyethoxymethyl)triazole
CID 171725793

Frequently Asked Questions

What is the IUPAC name of ethane;1-[1-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]propan-1-one?
The IUPAC name of ethane;1-[1-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]propan-1-one (CID 163269188) is ethane;1-[1-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]propan-1-one.
What is the SMILES notation for ethane;1-[1-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]propan-1-one?
The canonical SMILES for ethane;1-[1-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]propan-1-one is CC.CCC(=O)c1cn(CCOCCOCCOCCCC(C)C)nn1.
What is the InChIKey of ethane;1-[1-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]propan-1-one?
The InChIKey is FIMCMSQRAFCGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O4.C2H6/c1-4-17(21)16-14-20(19-18-16)7-9-23-11-13-24-12-10-22-8-5-6-15(2)3;1-2/h14-15H,4-13H2,1-3H3;1-2H3.
What are the key properties of ethane;1-[1-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]propan-1-one?
ethane;1-[1-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]propan-1-one has a molecular weight of 371.52 g/mol, XLogP of 3.38, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[1-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]propan-1-one is sourced from PubChem (CID 163269188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).