2-(2-ethylhexoxy)propanenitrile

C11H21NO — CID 3031188

IUPAC2-(2-ethylhexoxy)propanenitrile
SMILESCCCCC(CC)COC(C)C#N
InChIInChI=1S/C11H21NO/c1-4-6-7-11(5-2)9-13-10(3)8-12/h10-11H,4-7,9H2,1-3H3
InChIKeyVPWJNRQKUNNHLK-UHFFFAOYSA-N
MW183.29 g/mol
LogP3.13
Rot. Bonds7

About 2-(2-ethylhexoxy)propanenitrile

2-(2-ethylhexoxy)propanenitrile (PubChem CID 3031188) has the molecular formula C11H21NO and a molecular weight of 183.29 g/mol. Its IUPAC name is 2-(2-ethylhexoxy)propanenitrile.

Molecular Properties

Compound Name2-(2-ethylhexoxy)propanenitrile
PubChem CID3031188
Molecular FormulaC11H21NO
Molecular Weight183.29 g/mol
Exact Mass183.16
IUPAC Name2-(2-ethylhexoxy)propanenitrile
SMILESCCCCC(CC)COC(C)C#N
InChIInChI=1S/C11H21NO/c1-4-6-7-11(5-2)9-13-10(3)8-12/h10-11H,4-7,9H2,1-3H3
InChIKeyVPWJNRQKUNNHLK-UHFFFAOYSA-N
XLogP3.13
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
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-(2-ethylhexoxy)propanenitrile?
The IUPAC name of 2-(2-ethylhexoxy)propanenitrile (CID 3031188) is 2-(2-ethylhexoxy)propanenitrile.
What is the SMILES notation for 2-(2-ethylhexoxy)propanenitrile?
The canonical SMILES for 2-(2-ethylhexoxy)propanenitrile is CCCCC(CC)COC(C)C#N.
What is the InChIKey of 2-(2-ethylhexoxy)propanenitrile?
The InChIKey is VPWJNRQKUNNHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO/c1-4-6-7-11(5-2)9-13-10(3)8-12/h10-11H,4-7,9H2,1-3H3.
What are the key properties of 2-(2-ethylhexoxy)propanenitrile?
2-(2-ethylhexoxy)propanenitrile has a molecular weight of 183.29 g/mol, XLogP of 3.13, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylhexoxy)propanenitrile is sourced from PubChem (CID 3031188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).