4-[4-[2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]benzonitrile

C26H37N — CID 67707796

IUPAC4-[4-[2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]benzonitrile
SMILESCCCCCC1CCC(C=CC2CCC(c3ccc(C#N)cc3)CC2)CC1
InChIInChI=1S/C26H37N/c1-2-3-4-5-21-6-8-22(9-7-21)10-11-23-12-16-25(17-13-23)26-18-14-24(20-27)15-19-26/h10-11,14-15,18-19,21-23,25H,2-9,12-13,16-17H2,1H3
InChIKeyDOKXDAPRLBBEQV-UHFFFAOYSA-N
MW363.59 g/mol
LogP7.77
Rot. Bonds7

About 4-[4-[2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]benzonitrile

4-[4-[2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]benzonitrile (PubChem CID 67707796) has the molecular formula C26H37N and a molecular weight of 363.59 g/mol. Its IUPAC name is 4-[4-[2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]benzonitrile
PubChem CID67707796
Molecular FormulaC26H37N
Molecular Weight363.59 g/mol
Exact Mass363.29
IUPAC Name4-[4-[2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]benzonitrile
SMILESCCCCCC1CCC(C=CC2CCC(c3ccc(C#N)cc3)CC2)CC1
InChIInChI=1S/C26H37N/c1-2-3-4-5-21-6-8-22(9-7-21)10-11-23-12-16-25(17-13-23)26-18-14-24(20-27)15-19-26/h10-11,14-15,18-19,21-23,25H,2-9,12-13,16-17H2,1H3
InChIKeyDOKXDAPRLBBEQV-UHFFFAOYSA-N
XLogP7.77
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.59
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[2-(4-butylcyclohexyl)ethenyl]cyclohexyl]benzonitrile
CID 139659671
4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzonitrile
CID 19099062
4-[4-[4-[4-(2-cyanoethenyl)cyclohexyl]butyl]cyclohexyl]benzonitrile
CID 54259346
4-[[(4-cyanophenyl)-[4-(4-hexylcyclohexyl)phenyl]methoxy]-[4-(4-hexylcyclohexyl)phenyl]methyl]benzonitrile
CID 70529932
4-[6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile
CID 139837189
4-[(E)-3-(4-heptylcyclohexyl)prop-2-enoxy]benzonitrile
CID 67863615
4-[4-[(Z)-but-1-enyl]cyclohexyl]benzonitrile
CID 67925507
1-(4-butylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538404
2,6-difluoro-4-[4-[2-(4-heptylcyclohexyl)ethenyl]cyclohexyl]benzonitrile
CID 54532479
4-[4-[3-[(E)-hept-2-enoxy]propyl]cyclohexyl]benzonitrile
CID 19769022
6-[4-(4-hexylcyclohexyl)phenyl]pyridine-3-carbonitrile
CID 139631031
4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl]benzonitrile
CID 67786658

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]benzonitrile?
The IUPAC name of 4-[4-[2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]benzonitrile (CID 67707796) is 4-[4-[2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]benzonitrile.
What is the SMILES notation for 4-[4-[2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]benzonitrile?
The canonical SMILES for 4-[4-[2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]benzonitrile is CCCCCC1CCC(C=CC2CCC(c3ccc(C#N)cc3)CC2)CC1.
What is the InChIKey of 4-[4-[2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]benzonitrile?
The InChIKey is DOKXDAPRLBBEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N/c1-2-3-4-5-21-6-8-22(9-7-21)10-11-23-12-16-25(17-13-23)26-18-14-24(20-27)15-19-26/h10-11,14-15,18-19,21-23,25H,2-9,12-13,16-17H2,1H3.
What are the key properties of 4-[4-[2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]benzonitrile?
4-[4-[2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]benzonitrile has a molecular weight of 363.59 g/mol, XLogP of 7.77, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]benzonitrile is sourced from PubChem (CID 67707796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).