4-[4-[4-[(1E)-buta-1,3-dienyl]cyclohexyl]cyclohexyl]benzonitrile

C23H29N — CID 22915750

IUPAC4-[4-[4-[(1E)-buta-1,3-dienyl]cyclohexyl]cyclohexyl]benzonitrile
SMILESC=C/C=C/C1CCC(C2CCC(c3ccc(C#N)cc3)CC2)CC1
InChIInChI=1S/C23H29N/c1-2-3-4-18-5-9-20(10-6-18)22-13-15-23(16-14-22)21-11-7-19(17-24)8-12-21/h2-4,7-8,11-12,18,20,22-23H,1,5-6,9-10,13-16H2/b4-3+
InChIKeyKYVFAFGDAKEJNT-ONEGZZNKSA-N
MW319.49 g/mol
LogP6.38
Rot. Bonds4

About 4-[4-[4-[(1E)-buta-1,3-dienyl]cyclohexyl]cyclohexyl]benzonitrile

4-[4-[4-[(1E)-buta-1,3-dienyl]cyclohexyl]cyclohexyl]benzonitrile (PubChem CID 22915750) has the molecular formula C23H29N and a molecular weight of 319.49 g/mol. Its IUPAC name is 4-[4-[4-[(1E)-buta-1,3-dienyl]cyclohexyl]cyclohexyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[4-[(1E)-buta-1,3-dienyl]cyclohexyl]cyclohexyl]benzonitrile
PubChem CID22915750
Molecular FormulaC23H29N
Molecular Weight319.49 g/mol
Exact Mass319.23
IUPAC Name4-[4-[4-[(1E)-buta-1,3-dienyl]cyclohexyl]cyclohexyl]benzonitrile
SMILESC=C/C=C/C1CCC(C2CCC(c3ccc(C#N)cc3)CC2)CC1
InChIInChI=1S/C23H29N/c1-2-3-4-18-5-9-20(10-6-18)22-13-15-23(16-14-22)21-11-7-19(17-24)8-12-21/h2-4,7-8,11-12,18,20,22-23H,1,5-6,9-10,13-16H2/b4-3+
InChIKeyKYVFAFGDAKEJNT-ONEGZZNKSA-N
XLogP6.38
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.49
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[4-[(E)-2-fluoroethenyl]cyclohexyl]cyclohexyl]benzonitrile
CID 19798791
4-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]benzonitrile
CID 54204639
4-[4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]benzonitrile
CID 139870577
4-[4-[2-[4-(4-cyanobuta-1,3-dienyl)cyclohexyl]ethenyl]cyclohexyl]benzonitrile
CID 54122592
4-[(4aR,6R,8aR)-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile
CID 20809719
4-[4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]cyclohexyl]benzonitrile
CID 70442568
1-[4-(4-buta-1,3-dienylcyclohexyl)cyclohexyl]-4-propylbenzene
CID 173325591
4-[4-[1-[4-[(1E,3E)-4-cyanobuta-1,3-dienyl]cyclohexyl]ethenyl]cyclohexyl]benzonitrile
CID 19613827
4-[4-[4-[(E)-3-ethoxyprop-1-enyl]cyclohexyl]cyclohexyl]benzonitrile
CID 19097907
4-[4-[(Z)-but-1-enyl]cyclohexyl]benzonitrile
CID 67925507
4-[4-[4-(2-cyano-2-fluoroethenyl)cyclohexyl]cyclohexyl]benzonitrile
CID 54128510
4-[4-[4-[(E)-3-(1,3-dioxan-2-yl)prop-1-enyl]cyclohexyl]cyclohexyl]benzonitrile
CID 19695572

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[(1E)-buta-1,3-dienyl]cyclohexyl]cyclohexyl]benzonitrile?
The IUPAC name of 4-[4-[4-[(1E)-buta-1,3-dienyl]cyclohexyl]cyclohexyl]benzonitrile (CID 22915750) is 4-[4-[4-[(1E)-buta-1,3-dienyl]cyclohexyl]cyclohexyl]benzonitrile.
What is the SMILES notation for 4-[4-[4-[(1E)-buta-1,3-dienyl]cyclohexyl]cyclohexyl]benzonitrile?
The canonical SMILES for 4-[4-[4-[(1E)-buta-1,3-dienyl]cyclohexyl]cyclohexyl]benzonitrile is C=C/C=C/C1CCC(C2CCC(c3ccc(C#N)cc3)CC2)CC1.
What is the InChIKey of 4-[4-[4-[(1E)-buta-1,3-dienyl]cyclohexyl]cyclohexyl]benzonitrile?
The InChIKey is KYVFAFGDAKEJNT-ONEGZZNKSA-N. The full InChI is InChI=1S/C23H29N/c1-2-3-4-18-5-9-20(10-6-18)22-13-15-23(16-14-22)21-11-7-19(17-24)8-12-21/h2-4,7-8,11-12,18,20,22-23H,1,5-6,9-10,13-16H2/b4-3+.
What are the key properties of 4-[4-[4-[(1E)-buta-1,3-dienyl]cyclohexyl]cyclohexyl]benzonitrile?
4-[4-[4-[(1E)-buta-1,3-dienyl]cyclohexyl]cyclohexyl]benzonitrile has a molecular weight of 319.49 g/mol, XLogP of 6.38, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[(1E)-buta-1,3-dienyl]cyclohexyl]cyclohexyl]benzonitrile is sourced from PubChem (CID 22915750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).