2,2-diethyl-4-(2,4,6-trimethylphenoxy)butanenitrile

C17H25NO — CID 82138707

IUPAC2,2-diethyl-4-(2,4,6-trimethylphenoxy)butanenitrile
SMILESCCC(C#N)(CC)CCOc1c(C)cc(C)cc1C
InChIInChI=1S/C17H25NO/c1-6-17(7-2,12-18)8-9-19-16-14(4)10-13(3)11-15(16)5/h10-11H,6-9H2,1-5H3
InChIKeyQDUIEZNACWBFQV-UHFFFAOYSA-N
MW259.39 g/mol
LogP4.71
Rot. Bonds6

About 2,2-diethyl-4-(2,4,6-trimethylphenoxy)butanenitrile

2,2-diethyl-4-(2,4,6-trimethylphenoxy)butanenitrile (PubChem CID 82138707) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is 2,2-diethyl-4-(2,4,6-trimethylphenoxy)butanenitrile.

Molecular Properties

Compound Name2,2-diethyl-4-(2,4,6-trimethylphenoxy)butanenitrile
PubChem CID82138707
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Name2,2-diethyl-4-(2,4,6-trimethylphenoxy)butanenitrile
SMILESCCC(C#N)(CC)CCOc1c(C)cc(C)cc1C
InChIInChI=1S/C17H25NO/c1-6-17(7-2,12-18)8-9-19-16-14(4)10-13(3)11-15(16)5/h10-11H,6-9H2,1-5H3
InChIKeyQDUIEZNACWBFQV-UHFFFAOYSA-N
XLogP4.71
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-4-(2,4,6-trimethylphenoxy)butanenitrile?
The IUPAC name of 2,2-diethyl-4-(2,4,6-trimethylphenoxy)butanenitrile (CID 82138707) is 2,2-diethyl-4-(2,4,6-trimethylphenoxy)butanenitrile.
What is the SMILES notation for 2,2-diethyl-4-(2,4,6-trimethylphenoxy)butanenitrile?
The canonical SMILES for 2,2-diethyl-4-(2,4,6-trimethylphenoxy)butanenitrile is CCC(C#N)(CC)CCOc1c(C)cc(C)cc1C.
What is the InChIKey of 2,2-diethyl-4-(2,4,6-trimethylphenoxy)butanenitrile?
The InChIKey is QDUIEZNACWBFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO/c1-6-17(7-2,12-18)8-9-19-16-14(4)10-13(3)11-15(16)5/h10-11H,6-9H2,1-5H3.
What are the key properties of 2,2-diethyl-4-(2,4,6-trimethylphenoxy)butanenitrile?
2,2-diethyl-4-(2,4,6-trimethylphenoxy)butanenitrile has a molecular weight of 259.39 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-4-(2,4,6-trimethylphenoxy)butanenitrile is sourced from PubChem (CID 82138707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).