3-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile

C20H31N — CID 67589827

IUPAC3-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile
SMILESCCCC1CCC(/C=C/C2CCC(C=CC#N)CC2)CC1
InChIInChI=1S/C20H31N/c1-2-4-17-6-10-19(11-7-17)14-15-20-12-8-18(9-13-20)5-3-16-21/h3,5,14-15,17-20H,2,4,6-13H2,1H3/b5-3?,15-14+
InChIKeyBWDNACYATFIZNG-XGTNJRDPSA-N
MW285.48 g/mol
LogP6.04
Rot. Bonds5

About 3-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile

3-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile (PubChem CID 67589827) has the molecular formula C20H31N and a molecular weight of 285.48 g/mol. Its IUPAC name is 3-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile.

Molecular Properties

Compound Name3-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile
PubChem CID67589827
Molecular FormulaC20H31N
Molecular Weight285.48 g/mol
Exact Mass285.25
IUPAC Name3-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile
SMILESCCCC1CCC(/C=C/C2CCC(C=CC#N)CC2)CC1
InChIInChI=1S/C20H31N/c1-2-4-17-6-10-19(11-7-17)14-15-20-12-8-18(9-13-20)5-3-16-21/h3,5,14-15,17-20H,2,4,6-13H2,1H3/b5-3?,15-14+
InChIKeyBWDNACYATFIZNG-XGTNJRDPSA-N
XLogP6.04
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.48
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(4-propylcyclohexyl)prop-2-enenitrile
CID 54536266
1-methyl-4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexane
CID 143239770
3-[4-[(4-pentylcyclohexyl)methoxy]cyclohexyl]prop-2-enenitrile
CID 54255685
5-[4-[2-(4-heptylcyclohexyl)ethenyl]cyclohexyl]penta-2,4-dienenitrile
CID 54291459
5-[4-(4-butylcyclohexyl)cyclohexyl]penta-2,4-dienenitrile
CID 54450686
2-fluoro-3-[4-[2-(4-propylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile
CID 54223857
1-butyl-4-[(E)-2-[4-(4-propylcyclohexyl)cyclohexyl]ethenyl]cyclohexane
CID 139659740
[4-(2-cyanoethenyl)cyclohexyl] 4-butylcyclohexane-1-carboxylate
CID 54140912
1-(2,2-difluoroethenyl)-4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexane
CID 22011587
1-[(E)-prop-1-enyl]-4-[(4-propylcyclohexyl)methyl]cyclohexane
CID 143761309
3-cyclobutylprop-2-enenitrile
CID 67335602
1-but-1-enyl-4-[(Z)-4-(4-propylcyclohexyl)but-2-enyl]cyclohexane
CID 173282062

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile?
The IUPAC name of 3-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile (CID 67589827) is 3-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile.
What is the SMILES notation for 3-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile?
The canonical SMILES for 3-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile is CCCC1CCC(/C=C/C2CCC(C=CC#N)CC2)CC1.
What is the InChIKey of 3-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile?
The InChIKey is BWDNACYATFIZNG-XGTNJRDPSA-N. The full InChI is InChI=1S/C20H31N/c1-2-4-17-6-10-19(11-7-17)14-15-20-12-8-18(9-13-20)5-3-16-21/h3,5,14-15,17-20H,2,4,6-13H2,1H3/b5-3?,15-14+.
What are the key properties of 3-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile?
3-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile has a molecular weight of 285.48 g/mol, XLogP of 6.04, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile is sourced from PubChem (CID 67589827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).