4-[4-[4-[(E)-3-ethoxyprop-1-enyl]cyclohexyl]cyclohexyl]benzonitrile

C24H33NO — CID 19097907

IUPAC4-[4-[4-[(E)-3-ethoxyprop-1-enyl]cyclohexyl]cyclohexyl]benzonitrile
SMILESCCOC/C=C/C1CCC(C2CCC(c3ccc(C#N)cc3)CC2)CC1
InChIInChI=1S/C24H33NO/c1-2-26-17-3-4-19-5-9-21(10-6-19)23-13-15-24(16-14-23)22-11-7-20(18-25)8-12-22/h3-4,7-8,11-12,19,21,23-24H,2,5-6,9-10,13-17H2,1H3/b4-3+
InChIKeyJCCOZQZIUHJRBK-ONEGZZNKSA-N
MW351.53 g/mol
LogP6.23
Rot. Bonds6

About 4-[4-[4-[(E)-3-ethoxyprop-1-enyl]cyclohexyl]cyclohexyl]benzonitrile

4-[4-[4-[(E)-3-ethoxyprop-1-enyl]cyclohexyl]cyclohexyl]benzonitrile (PubChem CID 19097907) has the molecular formula C24H33NO and a molecular weight of 351.53 g/mol. Its IUPAC name is 4-[4-[4-[(E)-3-ethoxyprop-1-enyl]cyclohexyl]cyclohexyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[4-[(E)-3-ethoxyprop-1-enyl]cyclohexyl]cyclohexyl]benzonitrile
PubChem CID19097907
Molecular FormulaC24H33NO
Molecular Weight351.53 g/mol
Exact Mass351.26
IUPAC Name4-[4-[4-[(E)-3-ethoxyprop-1-enyl]cyclohexyl]cyclohexyl]benzonitrile
SMILESCCOC/C=C/C1CCC(C2CCC(c3ccc(C#N)cc3)CC2)CC1
InChIInChI=1S/C24H33NO/c1-2-26-17-3-4-19-5-9-21(10-6-19)23-13-15-24(16-14-23)22-11-7-20(18-25)8-12-22/h3-4,7-8,11-12,19,21,23-24H,2,5-6,9-10,13-17H2,1H3/b4-3+
InChIKeyJCCOZQZIUHJRBK-ONEGZZNKSA-N
XLogP6.23
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.53
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[4-(3-ethoxyprop-1-enyl)cyclohexyl]cyclohexyl]-3-fluorobenzonitrile
CID 54271944
4-[4-[(Z)-but-1-enyl]cyclohexyl]benzonitrile
CID 67925507
4-[4-[4-[(E)-2-fluoroethenyl]cyclohexyl]cyclohexyl]benzonitrile
CID 19798791
4-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]benzonitrile
CID 54204639
4-[4-[4-[(1E)-buta-1,3-dienyl]cyclohexyl]cyclohexyl]benzonitrile
CID 22915750
4-[4-[4-[(E)-3-(1,3-dioxan-2-yl)prop-1-enyl]cyclohexyl]cyclohexyl]benzonitrile
CID 19695572
4-[4-[(E)-4,4-difluorobut-1-enyl]cyclohexyl]benzonitrile
CID 18179288
1-ethyl-4-[4-[4-(3-methoxyprop-1-enyl)cyclohexyl]cyclohexyl]benzene
CID 54492468
4-[4-[2-(4-butylcyclohexyl)ethenyl]cyclohexyl]benzonitrile
CID 139659671
1-[4-(4-but-1-enylcyclohexyl)cyclohexyl]-4-(pent-2-enoxymethyl)benzene
CID 54028564
4-[4-[2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]benzonitrile
CID 67707796
1-(ethoxymethyl)-4-[4-[4-[(Z)-prop-1-enyl]cyclohexyl]cyclohexyl]benzene
CID 67677413

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[(E)-3-ethoxyprop-1-enyl]cyclohexyl]cyclohexyl]benzonitrile?
The IUPAC name of 4-[4-[4-[(E)-3-ethoxyprop-1-enyl]cyclohexyl]cyclohexyl]benzonitrile (CID 19097907) is 4-[4-[4-[(E)-3-ethoxyprop-1-enyl]cyclohexyl]cyclohexyl]benzonitrile.
What is the SMILES notation for 4-[4-[4-[(E)-3-ethoxyprop-1-enyl]cyclohexyl]cyclohexyl]benzonitrile?
The canonical SMILES for 4-[4-[4-[(E)-3-ethoxyprop-1-enyl]cyclohexyl]cyclohexyl]benzonitrile is CCOC/C=C/C1CCC(C2CCC(c3ccc(C#N)cc3)CC2)CC1.
What is the InChIKey of 4-[4-[4-[(E)-3-ethoxyprop-1-enyl]cyclohexyl]cyclohexyl]benzonitrile?
The InChIKey is JCCOZQZIUHJRBK-ONEGZZNKSA-N. The full InChI is InChI=1S/C24H33NO/c1-2-26-17-3-4-19-5-9-21(10-6-19)23-13-15-24(16-14-23)22-11-7-20(18-25)8-12-22/h3-4,7-8,11-12,19,21,23-24H,2,5-6,9-10,13-17H2,1H3/b4-3+.
What are the key properties of 4-[4-[4-[(E)-3-ethoxyprop-1-enyl]cyclohexyl]cyclohexyl]benzonitrile?
4-[4-[4-[(E)-3-ethoxyprop-1-enyl]cyclohexyl]cyclohexyl]benzonitrile has a molecular weight of 351.53 g/mol, XLogP of 6.23, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[(E)-3-ethoxyprop-1-enyl]cyclohexyl]cyclohexyl]benzonitrile is sourced from PubChem (CID 19097907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).