3-(2-ethylhexoxy)propanenitrile

C11H21NO — CID 25053

IUPAC3-(2-ethylhexoxy)propanenitrile
SMILESCCCCC(CC)COCCC#N
InChIInChI=1S/C11H21NO/c1-3-5-7-11(4-2)10-13-9-6-8-12/h11H,3-7,9-10H2,1-2H3
InChIKeyHXBFULVLSKAGSQ-UHFFFAOYSA-N
MW183.29 g/mol
LogP3.13
Rot. Bonds8

About 3-(2-ethylhexoxy)propanenitrile

3-(2-ethylhexoxy)propanenitrile (PubChem CID 25053) has the molecular formula C11H21NO and a molecular weight of 183.29 g/mol. Its IUPAC name is 3-(2-ethylhexoxy)propanenitrile.

Molecular Properties

Compound Name3-(2-ethylhexoxy)propanenitrile
PubChem CID25053
Molecular FormulaC11H21NO
Molecular Weight183.29 g/mol
Exact Mass183.16
IUPAC Name3-(2-ethylhexoxy)propanenitrile
SMILESCCCCC(CC)COCCC#N
InChIInChI=1S/C11H21NO/c1-3-5-7-11(4-2)10-13-9-6-8-12/h11H,3-7,9-10H2,1-2H3
InChIKeyHXBFULVLSKAGSQ-UHFFFAOYSA-N
XLogP3.13
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(2-cyanoethoxymethyl)decanenitrile
CID 166999633
(3R)-3-[[(2R)-2-ethylhexoxy]methyl]heptane
CID 91827254
3-(2-ethylhexoxymethyl)heptane;titanium
CID 87161815
(3S)-3-(2-chloroethoxymethyl)heptane
CID 40579971
3-(2-ethylhexoxy)-2-methylpropanenitrile
CID 43367482
2-[(2S)-2-ethylhexoxy]-N-[2-[(2R)-2-ethylhexoxy]ethyl]ethanamine
CID 27255212
1-[4-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]butoxy]dodecane
CID 129302674
2-[(2S)-2-ethylhexoxy]-N,N-bis[2-[(2S)-2-ethylhexoxy]ethyl]ethanamine
CID 97464992
3-[2-(2-chloroethoxy)ethoxymethyl]heptane
CID 63664806
3-[2-(2-methylhexoxy)ethoxymethyl]octane
CID 171470353
tris[3-(2-ethylhexoxy)propyl]azanium
CID 173204281
2-[2-[2-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 86129872

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylhexoxy)propanenitrile?
The IUPAC name of 3-(2-ethylhexoxy)propanenitrile (CID 25053) is 3-(2-ethylhexoxy)propanenitrile.
What is the SMILES notation for 3-(2-ethylhexoxy)propanenitrile?
The canonical SMILES for 3-(2-ethylhexoxy)propanenitrile is CCCCC(CC)COCCC#N.
What is the InChIKey of 3-(2-ethylhexoxy)propanenitrile?
The InChIKey is HXBFULVLSKAGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO/c1-3-5-7-11(4-2)10-13-9-6-8-12/h11H,3-7,9-10H2,1-2H3.
What are the key properties of 3-(2-ethylhexoxy)propanenitrile?
3-(2-ethylhexoxy)propanenitrile has a molecular weight of 183.29 g/mol, XLogP of 3.13, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylhexoxy)propanenitrile is sourced from PubChem (CID 25053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).