5-[1-(1-ethyltriazol-4-yl)-2-methylpropan-2-yl]oxy-3,3-dimethylpentan-2-one

C15H27N3O2 — CID 170303136

IUPAC5-[1-(1-ethyltriazol-4-yl)-2-methylpropan-2-yl]oxy-3,3-dimethylpentan-2-one
SMILESCCn1cc(CC(C)(C)OCCC(C)(C)C(C)=O)nn1
InChIInChI=1S/C15H27N3O2/c1-7-18-11-13(16-17-18)10-15(5,6)20-9-8-14(3,4)12(2)19/h11H,7-10H2,1-6H3
InChIKeyIRPUWBAMHADKQI-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.64
Rot. Bonds8

About 5-[1-(1-ethyltriazol-4-yl)-2-methylpropan-2-yl]oxy-3,3-dimethylpentan-2-one

5-[1-(1-ethyltriazol-4-yl)-2-methylpropan-2-yl]oxy-3,3-dimethylpentan-2-one (PubChem CID 170303136) has the molecular formula C15H27N3O2 and a molecular weight of 281.40 g/mol. Its IUPAC name is 5-[1-(1-ethyltriazol-4-yl)-2-methylpropan-2-yl]oxy-3,3-dimethylpentan-2-one.

Molecular Properties

Compound Name5-[1-(1-ethyltriazol-4-yl)-2-methylpropan-2-yl]oxy-3,3-dimethylpentan-2-one
PubChem CID170303136
Molecular FormulaC15H27N3O2
Molecular Weight281.40 g/mol
Exact Mass281.21
IUPAC Name5-[1-(1-ethyltriazol-4-yl)-2-methylpropan-2-yl]oxy-3,3-dimethylpentan-2-one
SMILESCCn1cc(CC(C)(C)OCCC(C)(C)C(C)=O)nn1
InChIInChI=1S/C15H27N3O2/c1-7-18-11-13(16-17-18)10-15(5,6)20-9-8-14(3,4)12(2)19/h11H,7-10H2,1-6H3
InChIKeyIRPUWBAMHADKQI-UHFFFAOYSA-N
XLogP2.64
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 ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(1-ethyltriazol-4-yl)-2-methylpropan-2-yl]oxy-3,3-dimethylpentan-2-one?
The IUPAC name of 5-[1-(1-ethyltriazol-4-yl)-2-methylpropan-2-yl]oxy-3,3-dimethylpentan-2-one (CID 170303136) is 5-[1-(1-ethyltriazol-4-yl)-2-methylpropan-2-yl]oxy-3,3-dimethylpentan-2-one.
What is the SMILES notation for 5-[1-(1-ethyltriazol-4-yl)-2-methylpropan-2-yl]oxy-3,3-dimethylpentan-2-one?
The canonical SMILES for 5-[1-(1-ethyltriazol-4-yl)-2-methylpropan-2-yl]oxy-3,3-dimethylpentan-2-one is CCn1cc(CC(C)(C)OCCC(C)(C)C(C)=O)nn1.
What is the InChIKey of 5-[1-(1-ethyltriazol-4-yl)-2-methylpropan-2-yl]oxy-3,3-dimethylpentan-2-one?
The InChIKey is IRPUWBAMHADKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2/c1-7-18-11-13(16-17-18)10-15(5,6)20-9-8-14(3,4)12(2)19/h11H,7-10H2,1-6H3.
What are the key properties of 5-[1-(1-ethyltriazol-4-yl)-2-methylpropan-2-yl]oxy-3,3-dimethylpentan-2-one?
5-[1-(1-ethyltriazol-4-yl)-2-methylpropan-2-yl]oxy-3,3-dimethylpentan-2-one has a molecular weight of 281.40 g/mol, XLogP of 2.64, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1-ethyltriazol-4-yl)-2-methylpropan-2-yl]oxy-3,3-dimethylpentan-2-one is sourced from PubChem (CID 170303136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).