5-[4-[[4-(4-ethylphenyl)cyclohexyl]methoxy]cyclohexyl]pent-2-enenitrile

C26H37NO — CID 54190385

IUPAC5-[4-[[4-(4-ethylphenyl)cyclohexyl]methoxy]cyclohexyl]pent-2-enenitrile
SMILESCCc1ccc(C2CCC(COC3CCC(CCC=CC#N)CC3)CC2)cc1
InChIInChI=1S/C26H37NO/c1-2-21-7-13-24(14-8-21)25-15-9-23(10-16-25)20-28-26-17-11-22(12-18-26)6-4-3-5-19-27/h3,5,7-8,13-14,22-23,25-26H,2,4,6,9-12,15-18,20H2,1H3
InChIKeyPICDMYYFDYLZKQ-UHFFFAOYSA-N
MW379.59 g/mol
LogP6.96
Rot. Bonds8

About 5-[4-[[4-(4-ethylphenyl)cyclohexyl]methoxy]cyclohexyl]pent-2-enenitrile

5-[4-[[4-(4-ethylphenyl)cyclohexyl]methoxy]cyclohexyl]pent-2-enenitrile (PubChem CID 54190385) has the molecular formula C26H37NO and a molecular weight of 379.59 g/mol. Its IUPAC name is 5-[4-[[4-(4-ethylphenyl)cyclohexyl]methoxy]cyclohexyl]pent-2-enenitrile.

Molecular Properties

Compound Name5-[4-[[4-(4-ethylphenyl)cyclohexyl]methoxy]cyclohexyl]pent-2-enenitrile
PubChem CID54190385
Molecular FormulaC26H37NO
Molecular Weight379.59 g/mol
Exact Mass379.29
IUPAC Name5-[4-[[4-(4-ethylphenyl)cyclohexyl]methoxy]cyclohexyl]pent-2-enenitrile
SMILESCCc1ccc(C2CCC(COC3CCC(CCC=CC#N)CC3)CC2)cc1
InChIInChI=1S/C26H37NO/c1-2-21-7-13-24(14-8-21)25-15-9-23(10-16-25)20-28-26-17-11-22(12-18-26)6-4-3-5-19-27/h3,5,7-8,13-14,22-23,25-26H,2,4,6,9-12,15-18,20H2,1H3
InChIKeyPICDMYYFDYLZKQ-UHFFFAOYSA-N
XLogP6.96
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.59
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[[4-(4-propylphenyl)cyclohexyl]methoxy]cyclohexyl]pent-2-enenitrile
CID 54133590
(E)-3-[4-[[4-(4-ethylphenyl)cyclohexyl]methoxy]cyclohexyl]prop-2-enenitrile
CID 19612905
7-[4-[[4-(4-butylphenyl)cyclohexyl]oxymethyl]cyclohexyl]hepta-2,4-dienenitrile
CID 54389603
5-[4-(4-heptylphenyl)cyclohexyl]pent-2-enenitrile
CID 54439791
(E)-5-[4-[(4-propylphenyl)methoxy]cyclohexyl]pent-2-enenitrile
CID 19613905
4-[4-[4-(4-cyanobut-3-enyl)cyclohexyl]cyclohexyl]benzonitrile
CID 54106459
(E)-5-[4-[1-[4-(4-propylphenyl)cyclohexyl]ethenyl]cyclohexyl]pent-2-enenitrile
CID 19612897
[4-[(E)-4-cyanobut-3-enyl]cyclohexyl] 4-(4-pentylphenyl)cyclohexane-1-carboxylate
CID 18394061
[4-(4-hexylphenyl)cyclohexyl] 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate
CID 18394129
(E)-5-[4-[(4-butylphenyl)methoxy]cyclohexyl]pent-2-enenitrile
CID 19612894
(2E,4E)-7-[4-(4-butylphenyl)cyclohexyl]hepta-2,4-dienenitrile
CID 19613144
5-[4-[[4-(4-butylphenyl)cyclohexyl]-hydroxymethyl]cyclohexyl]pent-2-enenitrile
CID 57290169

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[4-(4-ethylphenyl)cyclohexyl]methoxy]cyclohexyl]pent-2-enenitrile?
The IUPAC name of 5-[4-[[4-(4-ethylphenyl)cyclohexyl]methoxy]cyclohexyl]pent-2-enenitrile (CID 54190385) is 5-[4-[[4-(4-ethylphenyl)cyclohexyl]methoxy]cyclohexyl]pent-2-enenitrile.
What is the SMILES notation for 5-[4-[[4-(4-ethylphenyl)cyclohexyl]methoxy]cyclohexyl]pent-2-enenitrile?
The canonical SMILES for 5-[4-[[4-(4-ethylphenyl)cyclohexyl]methoxy]cyclohexyl]pent-2-enenitrile is CCc1ccc(C2CCC(COC3CCC(CCC=CC#N)CC3)CC2)cc1.
What is the InChIKey of 5-[4-[[4-(4-ethylphenyl)cyclohexyl]methoxy]cyclohexyl]pent-2-enenitrile?
The InChIKey is PICDMYYFDYLZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NO/c1-2-21-7-13-24(14-8-21)25-15-9-23(10-16-25)20-28-26-17-11-22(12-18-26)6-4-3-5-19-27/h3,5,7-8,13-14,22-23,25-26H,2,4,6,9-12,15-18,20H2,1H3.
What are the key properties of 5-[4-[[4-(4-ethylphenyl)cyclohexyl]methoxy]cyclohexyl]pent-2-enenitrile?
5-[4-[[4-(4-ethylphenyl)cyclohexyl]methoxy]cyclohexyl]pent-2-enenitrile has a molecular weight of 379.59 g/mol, XLogP of 6.96, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[4-(4-ethylphenyl)cyclohexyl]methoxy]cyclohexyl]pent-2-enenitrile is sourced from PubChem (CID 54190385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).