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

C26H43N — CID 19613532

IUPAC(2E,4E)-7-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]hepta-2,4-dienenitrile
SMILESCCCCCC1CCC(CCC2CCC(CC/C=C/C=C/C#N)CC2)CC1
InChIInChI=1S/C26H43N/c1-2-3-7-10-23-12-16-25(17-13-23)20-21-26-18-14-24(15-19-26)11-8-5-4-6-9-22-27/h4-6,9,23-26H,2-3,7-8,10-21H2,1H3/b5-4+,9-6+
InChIKeyICJXUTFHJKTYTI-HSKKLARCSA-N
MW369.64 g/mol
LogP8.38
Rot. Bonds11

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

(2E,4E)-7-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]hepta-2,4-dienenitrile (PubChem CID 19613532) has the molecular formula C26H43N and a molecular weight of 369.64 g/mol. Its IUPAC name is (2E,4E)-7-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]hepta-2,4-dienenitrile.

Molecular Properties

Compound Name(2E,4E)-7-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]hepta-2,4-dienenitrile
PubChem CID19613532
Molecular FormulaC26H43N
Molecular Weight369.64 g/mol
Exact Mass369.34
IUPAC Name(2E,4E)-7-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]hepta-2,4-dienenitrile
SMILESCCCCCC1CCC(CCC2CCC(CC/C=C/C=C/C#N)CC2)CC1
InChIInChI=1S/C26H43N/c1-2-3-7-10-23-12-16-25(17-13-23)20-21-26-18-14-24(15-19-26)11-8-5-4-6-9-22-27/h4-6,9,23-26H,2-3,7-8,10-21H2,1H3/b5-4+,9-6+
InChIKeyICJXUTFHJKTYTI-HSKKLARCSA-N
XLogP8.38
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.64
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2E,4E)-7-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]hepta-2,4-dienenitrile
CID 19613180
(2E,4E)-7-[4-[4-(4-heptylphenyl)butyl]cyclohexyl]hepta-2,4-dienenitrile
CID 19613586
(2E,4E)-7-[4-[4-[4-(4-butylphenyl)butyl]cyclohexyl]cyclohexyl]hepta-2,4-dienenitrile
CID 19613155
5-[4-[2-(4-heptylcyclohexyl)ethenyl]cyclohexyl]penta-2,4-dienenitrile
CID 54291459
(4-butylcyclohexyl) 4-(6-cyanohexa-3,5-dienyl)cyclohexane-1-carboxylate
CID 54044582
(E)-5-[4-[1-(4-heptylcyclohexyl)ethenyl]cyclohexyl]pent-2-enenitrile
CID 19613657
(2E,4E)-7-[4-(4-butylphenyl)cyclohexyl]hepta-2,4-dienenitrile
CID 19613144
7-[4-[2-(4-ethylphenyl)ethyl]cyclohexyl]hepta-2,4-dienenitrile
CID 54483351
(2E,4Z,6Z)-octadeca-2,4,6-trienenitrile
CID 21158547
(E)-5-cyclopropylpent-2-enenitrile
CID 131244540
5-[4-(4-butylcyclohexyl)cyclohexyl]penta-2,4-dienenitrile
CID 54450686
(2E,4E,9E)-tetradeca-2,4,9-trienenitrile
CID 101282463

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-7-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]hepta-2,4-dienenitrile?
The IUPAC name of (2E,4E)-7-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]hepta-2,4-dienenitrile (CID 19613532) is (2E,4E)-7-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]hepta-2,4-dienenitrile.
What is the SMILES notation for (2E,4E)-7-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]hepta-2,4-dienenitrile?
The canonical SMILES for (2E,4E)-7-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]hepta-2,4-dienenitrile is CCCCCC1CCC(CCC2CCC(CC/C=C/C=C/C#N)CC2)CC1.
What is the InChIKey of (2E,4E)-7-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]hepta-2,4-dienenitrile?
The InChIKey is ICJXUTFHJKTYTI-HSKKLARCSA-N. The full InChI is InChI=1S/C26H43N/c1-2-3-7-10-23-12-16-25(17-13-23)20-21-26-18-14-24(15-19-26)11-8-5-4-6-9-22-27/h4-6,9,23-26H,2-3,7-8,10-21H2,1H3/b5-4+,9-6+.
What are the key properties of (2E,4E)-7-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]hepta-2,4-dienenitrile?
(2E,4E)-7-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]hepta-2,4-dienenitrile has a molecular weight of 369.64 g/mol, XLogP of 8.38, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-7-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]hepta-2,4-dienenitrile is sourced from PubChem (CID 19613532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).