5-[4-(4-butylcyclohexyl)cyclohexyl]penta-2,4-dienenitrile

C21H33N — CID 54450686

IUPAC5-[4-(4-butylcyclohexyl)cyclohexyl]penta-2,4-dienenitrile
SMILESCCCCC1CCC(C2CCC(C=CC=CC#N)CC2)CC1
InChIInChI=1S/C21H33N/c1-2-3-7-18-9-13-20(14-10-18)21-15-11-19(12-16-21)8-5-4-6-17-22/h4-6,8,18-21H,2-3,7,9-16H2,1H3
InChIKeyWUTITLXBMYQCNG-UHFFFAOYSA-N
MW299.50 g/mol
LogP6.43
Rot. Bonds6

About 5-[4-(4-butylcyclohexyl)cyclohexyl]penta-2,4-dienenitrile

5-[4-(4-butylcyclohexyl)cyclohexyl]penta-2,4-dienenitrile (PubChem CID 54450686) has the molecular formula C21H33N and a molecular weight of 299.50 g/mol. Its IUPAC name is 5-[4-(4-butylcyclohexyl)cyclohexyl]penta-2,4-dienenitrile.

Molecular Properties

Compound Name5-[4-(4-butylcyclohexyl)cyclohexyl]penta-2,4-dienenitrile
PubChem CID54450686
Molecular FormulaC21H33N
Molecular Weight299.50 g/mol
Exact Mass299.26
IUPAC Name5-[4-(4-butylcyclohexyl)cyclohexyl]penta-2,4-dienenitrile
SMILESCCCCC1CCC(C2CCC(C=CC=CC#N)CC2)CC1
InChIInChI=1S/C21H33N/c1-2-3-7-18-9-13-20(14-10-18)21-15-11-19(12-16-21)8-5-4-6-17-22/h4-6,8,18-21H,2-3,7,9-16H2,1H3
InChIKeyWUTITLXBMYQCNG-UHFFFAOYSA-N
XLogP6.43
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.50
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[2-(4-heptylcyclohexyl)ethenyl]cyclohexyl]penta-2,4-dienenitrile
CID 54291459
1-butyl-4-[(E)-2-[4-(4-propylcyclohexyl)cyclohexyl]ethenyl]cyclohexane
CID 139659740
4-[4-[4-[4-(4-cyanobuta-1,3-dienyl)cyclohexyl]cyclohexyl]butyl]benzonitrile
CID 54518857
3-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile
CID 67589827
3-(4-propylcyclohexyl)prop-2-enenitrile
CID 54536266
5-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]cyclohexyl]penta-2,4-dienenitrile
CID 54348213
(2E,4E)-7-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]hepta-2,4-dienenitrile
CID 19613532
1-pentyl-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexane
CID 20594578
(2E,4E)-7-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]hepta-2,4-dienenitrile
CID 19613180
(2E,4E)-7-[4-[4-[4-(4-butylphenyl)butyl]cyclohexyl]cyclohexyl]hepta-2,4-dienenitrile
CID 19613155
3-[4-[(4-pentylcyclohexyl)methoxy]cyclohexyl]prop-2-enenitrile
CID 54255685
[4-(2-cyanoethenyl)cyclohexyl] 4-butylcyclohexane-1-carboxylate
CID 54140912

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-butylcyclohexyl)cyclohexyl]penta-2,4-dienenitrile?
The IUPAC name of 5-[4-(4-butylcyclohexyl)cyclohexyl]penta-2,4-dienenitrile (CID 54450686) is 5-[4-(4-butylcyclohexyl)cyclohexyl]penta-2,4-dienenitrile.
What is the SMILES notation for 5-[4-(4-butylcyclohexyl)cyclohexyl]penta-2,4-dienenitrile?
The canonical SMILES for 5-[4-(4-butylcyclohexyl)cyclohexyl]penta-2,4-dienenitrile is CCCCC1CCC(C2CCC(C=CC=CC#N)CC2)CC1.
What is the InChIKey of 5-[4-(4-butylcyclohexyl)cyclohexyl]penta-2,4-dienenitrile?
The InChIKey is WUTITLXBMYQCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N/c1-2-3-7-18-9-13-20(14-10-18)21-15-11-19(12-16-21)8-5-4-6-17-22/h4-6,8,18-21H,2-3,7,9-16H2,1H3.
What are the key properties of 5-[4-(4-butylcyclohexyl)cyclohexyl]penta-2,4-dienenitrile?
5-[4-(4-butylcyclohexyl)cyclohexyl]penta-2,4-dienenitrile has a molecular weight of 299.50 g/mol, XLogP of 6.43, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-butylcyclohexyl)cyclohexyl]penta-2,4-dienenitrile is sourced from PubChem (CID 54450686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).