2-ethoxy-2-ethyl-4-methylhexanenitrile

C11H21NO — CID 66070896

IUPAC2-ethoxy-2-ethyl-4-methylhexanenitrile
SMILESCCOC(C#N)(CC)CC(C)CC
InChIInChI=1S/C11H21NO/c1-5-10(4)8-11(6-2,9-12)13-7-3/h10H,5-8H2,1-4H3
InChIKeyGHKYIASIMDFXMU-UHFFFAOYSA-N
MW183.29 g/mol
LogP3.13
Rot. Bonds6

About 2-ethoxy-2-ethyl-4-methylhexanenitrile

2-ethoxy-2-ethyl-4-methylhexanenitrile (PubChem CID 66070896) has the molecular formula C11H21NO and a molecular weight of 183.29 g/mol. Its IUPAC name is 2-ethoxy-2-ethyl-4-methylhexanenitrile.

Molecular Properties

Compound Name2-ethoxy-2-ethyl-4-methylhexanenitrile
PubChem CID66070896
Molecular FormulaC11H21NO
Molecular Weight183.29 g/mol
Exact Mass183.16
IUPAC Name2-ethoxy-2-ethyl-4-methylhexanenitrile
SMILESCCOC(C#N)(CC)CC(C)CC
InChIInChI=1S/C11H21NO/c1-5-10(4)8-11(6-2,9-12)13-7-3/h10H,5-8H2,1-4H3
InChIKeyGHKYIASIMDFXMU-UHFFFAOYSA-N
XLogP3.13
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.29
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-2-ethyl-4-methylhexanenitrile?
The IUPAC name of 2-ethoxy-2-ethyl-4-methylhexanenitrile (CID 66070896) is 2-ethoxy-2-ethyl-4-methylhexanenitrile.
What is the SMILES notation for 2-ethoxy-2-ethyl-4-methylhexanenitrile?
The canonical SMILES for 2-ethoxy-2-ethyl-4-methylhexanenitrile is CCOC(C#N)(CC)CC(C)CC.
What is the InChIKey of 2-ethoxy-2-ethyl-4-methylhexanenitrile?
The InChIKey is GHKYIASIMDFXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO/c1-5-10(4)8-11(6-2,9-12)13-7-3/h10H,5-8H2,1-4H3.
What are the key properties of 2-ethoxy-2-ethyl-4-methylhexanenitrile?
2-ethoxy-2-ethyl-4-methylhexanenitrile has a molecular weight of 183.29 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-2-ethyl-4-methylhexanenitrile is sourced from PubChem (CID 66070896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).