3-(1-ethoxyethyl)-2,2,4-trimethylpentanenitrile

C12H23NO — CID 155417121

IUPAC3-(1-ethoxyethyl)-2,2,4-trimethylpentanenitrile
SMILESCCOC(C)C(C(C)C)C(C)(C)C#N
InChIInChI=1S/C12H23NO/c1-7-14-10(4)11(9(2)3)12(5,6)8-13/h9-11H,7H2,1-6H3
InChIKeyQYRFDKZRQWCELB-UHFFFAOYSA-N
MW197.32 g/mol
LogP3.23
Rot. Bonds5

About 3-(1-ethoxyethyl)-2,2,4-trimethylpentanenitrile

3-(1-ethoxyethyl)-2,2,4-trimethylpentanenitrile (PubChem CID 155417121) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 3-(1-ethoxyethyl)-2,2,4-trimethylpentanenitrile.

Molecular Properties

Compound Name3-(1-ethoxyethyl)-2,2,4-trimethylpentanenitrile
PubChem CID155417121
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name3-(1-ethoxyethyl)-2,2,4-trimethylpentanenitrile
SMILESCCOC(C)C(C(C)C)C(C)(C)C#N
InChIInChI=1S/C12H23NO/c1-7-14-10(4)11(9(2)3)12(5,6)8-13/h9-11H,7H2,1-6H3
InChIKeyQYRFDKZRQWCELB-UHFFFAOYSA-N
XLogP3.23
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(1-ethoxyethyl)-2,2,4-trimethylpentanenitrile?
The IUPAC name of 3-(1-ethoxyethyl)-2,2,4-trimethylpentanenitrile (CID 155417121) is 3-(1-ethoxyethyl)-2,2,4-trimethylpentanenitrile.
What is the SMILES notation for 3-(1-ethoxyethyl)-2,2,4-trimethylpentanenitrile?
The canonical SMILES for 3-(1-ethoxyethyl)-2,2,4-trimethylpentanenitrile is CCOC(C)C(C(C)C)C(C)(C)C#N.
What is the InChIKey of 3-(1-ethoxyethyl)-2,2,4-trimethylpentanenitrile?
The InChIKey is QYRFDKZRQWCELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO/c1-7-14-10(4)11(9(2)3)12(5,6)8-13/h9-11H,7H2,1-6H3.
What are the key properties of 3-(1-ethoxyethyl)-2,2,4-trimethylpentanenitrile?
3-(1-ethoxyethyl)-2,2,4-trimethylpentanenitrile has a molecular weight of 197.32 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethoxyethyl)-2,2,4-trimethylpentanenitrile is sourced from PubChem (CID 155417121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).