(2E,4E)-7-[4-(4-butylphenyl)cyclohexyl]hepta-2,4-dienenitrile

C23H31N — CID 19613144

IUPAC(2E,4E)-7-[4-(4-butylphenyl)cyclohexyl]hepta-2,4-dienenitrile
SMILESCCCCc1ccc(C2CCC(CC/C=C/C=C/C#N)CC2)cc1
InChIInChI=1S/C23H31N/c1-2-3-9-20-11-15-22(16-12-20)23-17-13-21(14-18-23)10-7-5-4-6-8-19-24/h4-6,8,11-12,15-16,21,23H,2-3,7,9-10,13-14,17-18H2,1H3/b5-4+,8-6+
InChIKeyLAGLZUHCDSHDAR-DVBIZMGNSA-N
MW321.51 g/mol
LogP6.72
Rot. Bonds8

About (2E,4E)-7-[4-(4-butylphenyl)cyclohexyl]hepta-2,4-dienenitrile

(2E,4E)-7-[4-(4-butylphenyl)cyclohexyl]hepta-2,4-dienenitrile (PubChem CID 19613144) has the molecular formula C23H31N and a molecular weight of 321.51 g/mol. Its IUPAC name is (2E,4E)-7-[4-(4-butylphenyl)cyclohexyl]hepta-2,4-dienenitrile.

Molecular Properties

Compound Name(2E,4E)-7-[4-(4-butylphenyl)cyclohexyl]hepta-2,4-dienenitrile
PubChem CID19613144
Molecular FormulaC23H31N
Molecular Weight321.51 g/mol
Exact Mass321.25
IUPAC Name(2E,4E)-7-[4-(4-butylphenyl)cyclohexyl]hepta-2,4-dienenitrile
SMILESCCCCc1ccc(C2CCC(CC/C=C/C=C/C#N)CC2)cc1
InChIInChI=1S/C23H31N/c1-2-3-9-20-11-15-22(16-12-20)23-17-13-21(14-18-23)10-7-5-4-6-8-19-24/h4-6,8,11-12,15-16,21,23H,2-3,7,9-10,13-14,17-18H2,1H3/b5-4+,8-6+
InChIKeyLAGLZUHCDSHDAR-DVBIZMGNSA-N
XLogP6.72
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.51
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2E,4E)-7-[4-(4-butylphenyl)cyclohexyl]hepta-2,4-dienenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[4-[[4-(4-butylphenyl)cyclohexyl]-hydroxymethyl]cyclohexyl]hepta-2,4-dienenitrile
CID 57229631
7-[4-[[4-(4-butylphenyl)cyclohexyl]oxymethyl]cyclohexyl]hepta-2,4-dienenitrile
CID 54389603
5-[4-(4-heptylphenyl)cyclohexyl]pent-2-enenitrile
CID 54439791
(2E,4E)-7-[4-[4-[4-(4-butylphenyl)butyl]cyclohexyl]cyclohexyl]hepta-2,4-dienenitrile
CID 19613155
(2E,4E)-7-[4-[4-(4-heptylphenyl)butyl]cyclohexyl]hepta-2,4-dienenitrile
CID 19613586
5-[4-[[4-(4-butylphenyl)cyclohexyl]-hydroxymethyl]cyclohexyl]pent-2-enenitrile
CID 57290169
5-[4-[1-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]pent-2-enenitrile
CID 67590485
5-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]cyclohexyl]penta-2,4-dienenitrile
CID 54348213
7-[4-[2-(4-ethylphenyl)ethyl]cyclohexyl]hepta-2,4-dienenitrile
CID 54483351
(2E,4E)-7-[4-[2-[4-(4-fluorophenyl)cyclohexyl]ethyl]cyclohexyl]hepta-2,4-dienenitrile
CID 19613894
[4-(6-cyanohexa-3,5-dienyl)cyclohexyl] 4-butylbenzoate
CID 173304513
5-[4-[[4-(4-propylphenyl)cyclohexyl]methoxy]cyclohexyl]pent-2-enenitrile
CID 54133590

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-7-[4-(4-butylphenyl)cyclohexyl]hepta-2,4-dienenitrile?
The IUPAC name of (2E,4E)-7-[4-(4-butylphenyl)cyclohexyl]hepta-2,4-dienenitrile (CID 19613144) is (2E,4E)-7-[4-(4-butylphenyl)cyclohexyl]hepta-2,4-dienenitrile.
What is the SMILES notation for (2E,4E)-7-[4-(4-butylphenyl)cyclohexyl]hepta-2,4-dienenitrile?
The canonical SMILES for (2E,4E)-7-[4-(4-butylphenyl)cyclohexyl]hepta-2,4-dienenitrile is CCCCc1ccc(C2CCC(CC/C=C/C=C/C#N)CC2)cc1.
What is the InChIKey of (2E,4E)-7-[4-(4-butylphenyl)cyclohexyl]hepta-2,4-dienenitrile?
The InChIKey is LAGLZUHCDSHDAR-DVBIZMGNSA-N. The full InChI is InChI=1S/C23H31N/c1-2-3-9-20-11-15-22(16-12-20)23-17-13-21(14-18-23)10-7-5-4-6-8-19-24/h4-6,8,11-12,15-16,21,23H,2-3,7,9-10,13-14,17-18H2,1H3/b5-4+,8-6+.
What are the key properties of (2E,4E)-7-[4-(4-butylphenyl)cyclohexyl]hepta-2,4-dienenitrile?
(2E,4E)-7-[4-(4-butylphenyl)cyclohexyl]hepta-2,4-dienenitrile has a molecular weight of 321.51 g/mol, XLogP of 6.72, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-7-[4-(4-butylphenyl)cyclohexyl]hepta-2,4-dienenitrile is sourced from PubChem (CID 19613144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).