4-cyclohexylpent-2-enenitrile;4-cyclohexylpent-3-enenitrile

C22H34N2 — CID 118556989

IUPAC4-cyclohexylpent-2-enenitrile;4-cyclohexylpent-3-enenitrile
SMILESCC(=CCC#N)C1CCCCC1.CC(C=CC#N)C1CCCCC1
InChIInChI=1S/2C11H17N/c2*1-10(6-5-9-12)11-7-3-2-4-8-11/h6,11H,2-5,7-8H2,1H3;5-6,10-11H,2-4,7-8H2,1H3
InChIKeyKJSBAKWBHBEXFX-UHFFFAOYSA-N
MW326.53 g/mol
LogP6.71
Rot. Bonds4

About 4-cyclohexylpent-2-enenitrile;4-cyclohexylpent-3-enenitrile

4-cyclohexylpent-2-enenitrile;4-cyclohexylpent-3-enenitrile (PubChem CID 118556989) has the molecular formula C22H34N2 and a molecular weight of 326.53 g/mol. Its IUPAC name is 4-cyclohexylpent-2-enenitrile;4-cyclohexylpent-3-enenitrile.

Molecular Properties

Compound Name4-cyclohexylpent-2-enenitrile;4-cyclohexylpent-3-enenitrile
PubChem CID118556989
Molecular FormulaC22H34N2
Molecular Weight326.53 g/mol
Exact Mass326.27
IUPAC Name4-cyclohexylpent-2-enenitrile;4-cyclohexylpent-3-enenitrile
SMILESCC(=CCC#N)C1CCCCC1.CC(C=CC#N)C1CCCCC1
InChIInChI=1S/2C11H17N/c2*1-10(6-5-9-12)11-7-3-2-4-8-11/h6,11H,2-5,7-8H2,1H3;5-6,10-11H,2-4,7-8H2,1H3
InChIKeyKJSBAKWBHBEXFX-UHFFFAOYSA-N
XLogP6.71
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.53
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-cyclohexylpent-3-enenitrile
CID 118480792
4-cyclohexylpentanenitrile;4-cyclohexylpent-3-enenitrile
CID 158083812
(Z)-4-cyclohexylpent-2-en-1-ol
CID 10773441
3-cycloheptyl-4-methylpentanenitrile
CID 67965057
4-cyclohexylpent-3-en-1-amine
CID 76996947
2-[[(1R)-1-cyclohexylethyl]amino]acetonitrile
CID 81385869
5-bromopent-2-en-2-ylcyclopentane
CID 72698250
[(E)-3-cyclohexylbut-2-enyl] methyl carbonate
CID 11031157
(3R)-3-cyclopentylbutanenitrile
CID 142587124
[(1S)-1-cyclohexylethyl] cyanate
CID 58109695
[(E)-1-bromoprop-1-en-2-yl]cyclohexane
CID 87467219
2,3-dimethylhex-3-enedinitrile
CID 54127231

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexylpent-2-enenitrile;4-cyclohexylpent-3-enenitrile?
The IUPAC name of 4-cyclohexylpent-2-enenitrile;4-cyclohexylpent-3-enenitrile (CID 118556989) is 4-cyclohexylpent-2-enenitrile;4-cyclohexylpent-3-enenitrile.
What is the SMILES notation for 4-cyclohexylpent-2-enenitrile;4-cyclohexylpent-3-enenitrile?
The canonical SMILES for 4-cyclohexylpent-2-enenitrile;4-cyclohexylpent-3-enenitrile is CC(=CCC#N)C1CCCCC1.CC(C=CC#N)C1CCCCC1.
What is the InChIKey of 4-cyclohexylpent-2-enenitrile;4-cyclohexylpent-3-enenitrile?
The InChIKey is KJSBAKWBHBEXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H17N/c2*1-10(6-5-9-12)11-7-3-2-4-8-11/h6,11H,2-5,7-8H2,1H3;5-6,10-11H,2-4,7-8H2,1H3.
What are the key properties of 4-cyclohexylpent-2-enenitrile;4-cyclohexylpent-3-enenitrile?
4-cyclohexylpent-2-enenitrile;4-cyclohexylpent-3-enenitrile has a molecular weight of 326.53 g/mol, XLogP of 6.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexylpent-2-enenitrile;4-cyclohexylpent-3-enenitrile is sourced from PubChem (CID 118556989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).