4-(4-butylcyclohexyl)-1-[(Z)-hex-3-enyl]cyclohexane-1-carbonitrile

C23H39N — CID 67922580

IUPAC4-(4-butylcyclohexyl)-1-[(Z)-hex-3-enyl]cyclohexane-1-carbonitrile
SMILESCC/C=C\CCC1(C#N)CCC(C2CCC(CCCC)CC2)CC1
InChIInChI=1S/C23H39N/c1-3-5-7-8-16-23(19-24)17-14-22(15-18-23)21-12-10-20(11-13-21)9-6-4-2/h5,7,20-22H,3-4,6,8-18H2,1-2H3/b7-5-
InChIKeyHIKJJCFBDOTZEW-ALCCZGGFSA-N
MW329.57 g/mol
LogP7.43
Rot. Bonds8

About 4-(4-butylcyclohexyl)-1-[(Z)-hex-3-enyl]cyclohexane-1-carbonitrile

4-(4-butylcyclohexyl)-1-[(Z)-hex-3-enyl]cyclohexane-1-carbonitrile (PubChem CID 67922580) has the molecular formula C23H39N and a molecular weight of 329.57 g/mol. Its IUPAC name is 4-(4-butylcyclohexyl)-1-[(Z)-hex-3-enyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-(4-butylcyclohexyl)-1-[(Z)-hex-3-enyl]cyclohexane-1-carbonitrile
PubChem CID67922580
Molecular FormulaC23H39N
Molecular Weight329.57 g/mol
Exact Mass329.31
IUPAC Name4-(4-butylcyclohexyl)-1-[(Z)-hex-3-enyl]cyclohexane-1-carbonitrile
SMILESCC/C=C\CCC1(C#N)CCC(C2CCC(CCCC)CC2)CC1
InChIInChI=1S/C23H39N/c1-3-5-7-8-16-23(19-24)17-14-22(15-18-23)21-12-10-20(11-13-21)9-6-4-2/h5,7,20-22H,3-4,6,8-18H2,1-2H3/b7-5-
InChIKeyHIKJJCFBDOTZEW-ALCCZGGFSA-N
XLogP7.43
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.57
LogP ≤ 57.43
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

4-(4-butylcyclohexyl)-1-[(Z)-hept-3-enyl]cyclohexane-1-carbonitrile
CID 67922597
1-[(E)-hex-3-enyl]-4-(4-propylcyclohexyl)cyclohexane-1-carbonitrile
CID 67922584
4-(4-heptylcyclohexyl)-1-pent-3-enylcyclohexane-1-carbonitrile
CID 54137832
1-[(Z)-pent-2-enyl]-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile
CID 67922493
4-(4-decylcyclohexyl)-1-heptylcyclohexane-1-carbonitrile
CID 18596832
1-nonyl-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile
CID 18596905
1-butyl-4-[4-(4-ethylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile
CID 18643185
1-(3-hydroxypropyl)-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile
CID 14093568
4-(4-methylcyclohexyl)-1-[2-(4-methylcyclohexyl)ethyl]cyclohexane-1-carbonitrile
CID 20693737
4-(4-ethylcyclohexyl)-1-octylcyclohexane-1-carbonitrile
CID 18596908
4-butyl-1-[2-(4-heptylcyclohexyl)ethyl]cyclohexane-1-carbonitrile
CID 18596716
4-[2-(4-butylcyclohexyl)ethyl]-1-hexylcyclohexane-1-carbonitrile
CID 18596849

Frequently Asked Questions

What is the IUPAC name of 4-(4-butylcyclohexyl)-1-[(Z)-hex-3-enyl]cyclohexane-1-carbonitrile?
The IUPAC name of 4-(4-butylcyclohexyl)-1-[(Z)-hex-3-enyl]cyclohexane-1-carbonitrile (CID 67922580) is 4-(4-butylcyclohexyl)-1-[(Z)-hex-3-enyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-(4-butylcyclohexyl)-1-[(Z)-hex-3-enyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 4-(4-butylcyclohexyl)-1-[(Z)-hex-3-enyl]cyclohexane-1-carbonitrile is CC/C=C\CCC1(C#N)CCC(C2CCC(CCCC)CC2)CC1.
What is the InChIKey of 4-(4-butylcyclohexyl)-1-[(Z)-hex-3-enyl]cyclohexane-1-carbonitrile?
The InChIKey is HIKJJCFBDOTZEW-ALCCZGGFSA-N. The full InChI is InChI=1S/C23H39N/c1-3-5-7-8-16-23(19-24)17-14-22(15-18-23)21-12-10-20(11-13-21)9-6-4-2/h5,7,20-22H,3-4,6,8-18H2,1-2H3/b7-5-.
What are the key properties of 4-(4-butylcyclohexyl)-1-[(Z)-hex-3-enyl]cyclohexane-1-carbonitrile?
4-(4-butylcyclohexyl)-1-[(Z)-hex-3-enyl]cyclohexane-1-carbonitrile has a molecular weight of 329.57 g/mol, XLogP of 7.43, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butylcyclohexyl)-1-[(Z)-hex-3-enyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 67922580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).