4-methyl-4-[3-methyl-3-[4-(3-oxobutyl)triazol-1-yl]butoxy]pentan-2-one

C17H29N3O3 — CID 155402352

IUPAC4-methyl-4-[3-methyl-3-[4-(3-oxobutyl)triazol-1-yl]butoxy]pentan-2-one
SMILESCC(=O)CCc1cn(C(C)(C)CCOC(C)(C)CC(C)=O)nn1
InChIInChI=1S/C17H29N3O3/c1-13(21)7-8-15-12-20(19-18-15)16(3,4)9-10-23-17(5,6)11-14(2)22/h12H,7-11H2,1-6H3
InChIKeyIVZHPMFUDAHHCY-UHFFFAOYSA-N
MW323.44 g/mol
LogP2.70
Rot. Bonds10

About 4-methyl-4-[3-methyl-3-[4-(3-oxobutyl)triazol-1-yl]butoxy]pentan-2-one

4-methyl-4-[3-methyl-3-[4-(3-oxobutyl)triazol-1-yl]butoxy]pentan-2-one (PubChem CID 155402352) has the molecular formula C17H29N3O3 and a molecular weight of 323.44 g/mol. Its IUPAC name is 4-methyl-4-[3-methyl-3-[4-(3-oxobutyl)triazol-1-yl]butoxy]pentan-2-one.

Molecular Properties

Compound Name4-methyl-4-[3-methyl-3-[4-(3-oxobutyl)triazol-1-yl]butoxy]pentan-2-one
PubChem CID155402352
Molecular FormulaC17H29N3O3
Molecular Weight323.44 g/mol
Exact Mass323.22
IUPAC Name4-methyl-4-[3-methyl-3-[4-(3-oxobutyl)triazol-1-yl]butoxy]pentan-2-one
SMILESCC(=O)CCc1cn(C(C)(C)CCOC(C)(C)CC(C)=O)nn1
InChIInChI=1S/C17H29N3O3/c1-13(21)7-8-15-12-20(19-18-15)16(3,4)9-10-23-17(5,6)11-14(2)22/h12H,7-11H2,1-6H3
InChIKeyIVZHPMFUDAHHCY-UHFFFAOYSA-N
XLogP2.70
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-3-[1-(2,5,5-trimethyl-7-oxooctan-2-yl)triazol-4-yl]propanamide
CID 155743160
5-[3-[1-[2,4-dimethyl-4-(methylamino)pentan-2-yl]triazol-4-yl]-3-methylbutoxy]-5-methylhexan-2-one;ethane
CID 171085101
4-[1-(3-oxobutyl)triazol-4-yl]butan-2-one
CID 58003253
3-methyl-3-[4-[2-methyl-2-(3-methylbutoxy)propyl]triazol-1-yl]butan-1-ol
CID 178017263
N-tert-butyl-2,2,4-trimethyl-4-[4-[[2-methyl-4-(2-methyl-4-propan-2-yloxybutan-2-yl)oxybutan-2-yl]oxymethyl]triazol-1-yl]pentanamide
CID 155148408
4-(5,5-dimethylhexyl)-1-(2-methylpentan-2-yl)triazole
CID 130295953
ethane;1-[1-[2-methyl-2-(3-methylbutoxy)propyl]triazol-4-yl]pentan-3-one;2-methylpropan-1-ol
CID 167447993
2-hydroxy-1-[[1-[3-methyl-1-(2-methyl-4-sulfanylbutan-2-yl)oxypentan-3-yl]triazol-4-yl]methyl]-2H-pyrrol-5-one
CID 157026954
3-[1-(3-hydroxy-3-methylbutyl)triazol-4-yl]propanoic acid
CID 107460771
5-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazol-4-yl]pentanoic acid
CID 104538699
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 3-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazol-4-yl]propanoate
CID 58408691
2,4,4-trimethyl-6-[2-methyl-1-[1-(2-methylpropyl)triazol-4-yl]propan-2-yl]oxyhexan-3-one
CID 155411554

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[3-methyl-3-[4-(3-oxobutyl)triazol-1-yl]butoxy]pentan-2-one?
The IUPAC name of 4-methyl-4-[3-methyl-3-[4-(3-oxobutyl)triazol-1-yl]butoxy]pentan-2-one (CID 155402352) is 4-methyl-4-[3-methyl-3-[4-(3-oxobutyl)triazol-1-yl]butoxy]pentan-2-one.
What is the SMILES notation for 4-methyl-4-[3-methyl-3-[4-(3-oxobutyl)triazol-1-yl]butoxy]pentan-2-one?
The canonical SMILES for 4-methyl-4-[3-methyl-3-[4-(3-oxobutyl)triazol-1-yl]butoxy]pentan-2-one is CC(=O)CCc1cn(C(C)(C)CCOC(C)(C)CC(C)=O)nn1.
What is the InChIKey of 4-methyl-4-[3-methyl-3-[4-(3-oxobutyl)triazol-1-yl]butoxy]pentan-2-one?
The InChIKey is IVZHPMFUDAHHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O3/c1-13(21)7-8-15-12-20(19-18-15)16(3,4)9-10-23-17(5,6)11-14(2)22/h12H,7-11H2,1-6H3.
What are the key properties of 4-methyl-4-[3-methyl-3-[4-(3-oxobutyl)triazol-1-yl]butoxy]pentan-2-one?
4-methyl-4-[3-methyl-3-[4-(3-oxobutyl)triazol-1-yl]butoxy]pentan-2-one has a molecular weight of 323.44 g/mol, XLogP of 2.70, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[3-methyl-3-[4-(3-oxobutyl)triazol-1-yl]butoxy]pentan-2-one is sourced from PubChem (CID 155402352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).