4-cyclohexylpentanenitrile;4-cyclohexylpent-3-enenitrile

C22H36N2 — CID 158083812

IUPAC4-cyclohexylpentanenitrile;4-cyclohexylpent-3-enenitrile
SMILESCC(=CCC#N)C1CCCCC1.CC(CCC#N)C1CCCCC1
InChIInChI=1S/C11H19N.C11H17N/c2*1-10(6-5-9-12)11-7-3-2-4-8-11/h10-11H,2-8H2,1H3;6,11H,2-5,7-8H2,1H3
InChIKeyFNGSZISFWXLNPX-UHFFFAOYSA-N
MW328.54 g/mol
LogP6.93
Rot. Bonds5

About 4-cyclohexylpentanenitrile;4-cyclohexylpent-3-enenitrile

4-cyclohexylpentanenitrile;4-cyclohexylpent-3-enenitrile (PubChem CID 158083812) has the molecular formula C22H36N2 and a molecular weight of 328.54 g/mol. Its IUPAC name is 4-cyclohexylpentanenitrile;4-cyclohexylpent-3-enenitrile.

Molecular Properties

Compound Name4-cyclohexylpentanenitrile;4-cyclohexylpent-3-enenitrile
PubChem CID158083812
Molecular FormulaC22H36N2
Molecular Weight328.54 g/mol
Exact Mass328.29
IUPAC Name4-cyclohexylpentanenitrile;4-cyclohexylpent-3-enenitrile
SMILESCC(=CCC#N)C1CCCCC1.CC(CCC#N)C1CCCCC1
InChIInChI=1S/C11H19N.C11H17N/c2*1-10(6-5-9-12)11-7-3-2-4-8-11/h10-11H,2-8H2,1H3;6,11H,2-5,7-8H2,1H3
InChIKeyFNGSZISFWXLNPX-UHFFFAOYSA-N
XLogP6.93
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.54
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-cyclohexylpent-3-enenitrile
CID 118480792
4-cyclohexylpent-2-enenitrile;4-cyclohexylpent-3-enenitrile
CID 118556989
(3R)-3-cyclopentylbutanenitrile
CID 142587124
5-cyclohexylhex-1-en-2-ylcyclohexane
CID 57058746
4-amino-4-cyclopentylbutanenitrile
CID 116940090
1-cyclopentylpropan-2-ylcyclopentane
CID 57131610
butane;pentan-2-ylcyclohexane
CID 143682251
ethane;pentan-2-ylcyclohexane
CID 143225886
5-methylhept-6-en-2-ylcyclohexane
CID 145312672
3-cycloheptyl-4-methylpentanenitrile
CID 67965057
4-cyclohexylpent-3-en-1-amine
CID 76996947
3-[[(1R)-1-cycloheptylethyl]amino]propanenitrile
CID 81393320

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexylpentanenitrile;4-cyclohexylpent-3-enenitrile?
The IUPAC name of 4-cyclohexylpentanenitrile;4-cyclohexylpent-3-enenitrile (CID 158083812) is 4-cyclohexylpentanenitrile;4-cyclohexylpent-3-enenitrile.
What is the SMILES notation for 4-cyclohexylpentanenitrile;4-cyclohexylpent-3-enenitrile?
The canonical SMILES for 4-cyclohexylpentanenitrile;4-cyclohexylpent-3-enenitrile is CC(=CCC#N)C1CCCCC1.CC(CCC#N)C1CCCCC1.
What is the InChIKey of 4-cyclohexylpentanenitrile;4-cyclohexylpent-3-enenitrile?
The InChIKey is FNGSZISFWXLNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N.C11H17N/c2*1-10(6-5-9-12)11-7-3-2-4-8-11/h10-11H,2-8H2,1H3;6,11H,2-5,7-8H2,1H3.
What are the key properties of 4-cyclohexylpentanenitrile;4-cyclohexylpent-3-enenitrile?
4-cyclohexylpentanenitrile;4-cyclohexylpent-3-enenitrile has a molecular weight of 328.54 g/mol, XLogP of 6.93, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexylpentanenitrile;4-cyclohexylpent-3-enenitrile is sourced from PubChem (CID 158083812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).