hex-3-ene;2-methylbutanenitrile

C11H21N — CID 159677833

IUPAChex-3-ene;2-methylbutanenitrile
SMILESCCC(C)C#N.CCC=CCC
InChIInChI=1S/C6H12.C5H9N/c1-3-5-6-4-2;1-3-5(2)4-6/h5-6H,3-4H2,1-2H3;5H,3H2,1-2H3
InChIKeyMUVIXPRARJPAQI-UHFFFAOYSA-N
MW167.30 g/mol
LogP3.92
Rot. Bonds3

About hex-3-ene;2-methylbutanenitrile

hex-3-ene;2-methylbutanenitrile (PubChem CID 159677833) has the molecular formula C11H21N and a molecular weight of 167.30 g/mol. Its IUPAC name is hex-3-ene;2-methylbutanenitrile.

Molecular Properties

Compound Namehex-3-ene;2-methylbutanenitrile
PubChem CID159677833
Molecular FormulaC11H21N
Molecular Weight167.30 g/mol
Exact Mass167.17
IUPAC Namehex-3-ene;2-methylbutanenitrile
SMILESCCC(C)C#N.CCC=CCC
InChIInChI=1S/C6H12.C5H9N/c1-3-5-6-4-2;1-3-5(2)4-6/h5-6H,3-4H2,1-2H3;5H,3H2,1-2H3
InChIKeyMUVIXPRARJPAQI-UHFFFAOYSA-N
XLogP3.92
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.30
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

sodium 2-methylbutanenitrile
CID 23346888
2-methylbutanenitrile;prop-2-enenitrile
CID 161462983
(Z)-2-methylnon-6-enenitrile
CID 10773147
2-but-1-enylpropanedinitrile
CID 71377600
2-[[(E)-hex-3-enyl]amino]propanenitrile
CID 101282802
carbon dioxide;hex-3-ene;hydrate
CID 175552917
(Z)-5-methylhept-3-ene
CID 5364727
butane;tris(butan-2-ylbenzene);bis(4-butan-2-ylbenzonitrile);bis(2,3-diethylbicyclo[2.2.1]heptane);(E)-hex-3-ene;pentakis(2-methylbutanenitrile)
CID 159739198
2-fluorohex-3-enenitrile
CID 174912966
hex-3-ene;sulfane
CID 174453265
hex-3-ene;hydrochloride
CID 159012047
(2S)-2-formylbutanenitrile
CID 93296310

Frequently Asked Questions

What is the IUPAC name of hex-3-ene;2-methylbutanenitrile?
The IUPAC name of hex-3-ene;2-methylbutanenitrile (CID 159677833) is hex-3-ene;2-methylbutanenitrile.
What is the SMILES notation for hex-3-ene;2-methylbutanenitrile?
The canonical SMILES for hex-3-ene;2-methylbutanenitrile is CCC(C)C#N.CCC=CCC.
What is the InChIKey of hex-3-ene;2-methylbutanenitrile?
The InChIKey is MUVIXPRARJPAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12.C5H9N/c1-3-5-6-4-2;1-3-5(2)4-6/h5-6H,3-4H2,1-2H3;5H,3H2,1-2H3.
What are the key properties of hex-3-ene;2-methylbutanenitrile?
hex-3-ene;2-methylbutanenitrile has a molecular weight of 167.30 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hex-3-ene;2-methylbutanenitrile is sourced from PubChem (CID 159677833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).