5-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]cyclohexyl]penta-2,4-dienenitrile

C30H43N — CID 54348213

IUPAC5-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]cyclohexyl]penta-2,4-dienenitrile
SMILESCCCCCc1ccc(C2CCC(CCC3CCC(C=CC=CC#N)CC3)CC2)cc1
InChIInChI=1S/C30H43N/c1-2-3-5-8-26-16-20-29(21-17-26)30-22-18-28(19-23-30)15-14-27-12-10-25(11-13-27)9-6-4-7-24-31/h4,6-7,9,16-17,20-21,25,27-28,30H,2-3,5,8,10-15,18-19,22-23H2,1H3
InChIKeyUDUMSWJLYGIBIG-UHFFFAOYSA-N
MW417.68 g/mol
LogP8.92
Rot. Bonds10

About 5-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]cyclohexyl]penta-2,4-dienenitrile

5-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]cyclohexyl]penta-2,4-dienenitrile (PubChem CID 54348213) has the molecular formula C30H43N and a molecular weight of 417.68 g/mol. Its IUPAC name is 5-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]cyclohexyl]penta-2,4-dienenitrile.

Molecular Properties

Compound Name5-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]cyclohexyl]penta-2,4-dienenitrile
PubChem CID54348213
Molecular FormulaC30H43N
Molecular Weight417.68 g/mol
Exact Mass417.34
IUPAC Name5-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]cyclohexyl]penta-2,4-dienenitrile
SMILESCCCCCc1ccc(C2CCC(CCC3CCC(C=CC=CC#N)CC3)CC2)cc1
InChIInChI=1S/C30H43N/c1-2-3-5-8-26-16-20-29(21-17-26)30-22-18-28(19-23-30)15-14-27-12-10-25(11-13-27)9-6-4-7-24-31/h4,6-7,9,16-17,20-21,25,27-28,30H,2-3,5,8,10-15,18-19,22-23H2,1H3
InChIKeyUDUMSWJLYGIBIG-UHFFFAOYSA-N
XLogP8.92
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.68
LogP ≤ 58.92
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

5-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethenyl]cyclohexyl]penta-2,4-dienenitrile
CID 54552630
(E)-3-[4-(4-pentylphenyl)cyclohexyl]prop-2-enenitrile
CID 19613186
5-[4-(4-propylphenyl)cyclohexyl]penta-2,4-dienenitrile
CID 54105886
(2E,4E)-7-[4-(4-butylphenyl)cyclohexyl]hepta-2,4-dienenitrile
CID 19613144
[4-(4-hexylphenyl)cyclohexyl] 4-(4-cyanobuta-1,3-dienyl)cyclohexane-1-carboxylate
CID 54064068
5-[4-(4-heptylphenyl)cyclohexyl]pent-2-enenitrile
CID 54439791
3-[4-[hydroxy-[4-(4-pentylphenyl)cyclohexyl]methyl]cyclohexyl]prop-2-enenitrile
CID 57211449
1-pentyl-4-[4-[4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]benzene
CID 54053960
5-[4-[2-(4-heptylcyclohexyl)ethenyl]cyclohexyl]penta-2,4-dienenitrile
CID 54291459
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
1-nonyl-4-(4-propylcyclohexyl)benzene
CID 20683431

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]cyclohexyl]penta-2,4-dienenitrile?
The IUPAC name of 5-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]cyclohexyl]penta-2,4-dienenitrile (CID 54348213) is 5-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]cyclohexyl]penta-2,4-dienenitrile.
What is the SMILES notation for 5-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]cyclohexyl]penta-2,4-dienenitrile?
The canonical SMILES for 5-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]cyclohexyl]penta-2,4-dienenitrile is CCCCCc1ccc(C2CCC(CCC3CCC(C=CC=CC#N)CC3)CC2)cc1.
What is the InChIKey of 5-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]cyclohexyl]penta-2,4-dienenitrile?
The InChIKey is UDUMSWJLYGIBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N/c1-2-3-5-8-26-16-20-29(21-17-26)30-22-18-28(19-23-30)15-14-27-12-10-25(11-13-27)9-6-4-7-24-31/h4,6-7,9,16-17,20-21,25,27-28,30H,2-3,5,8,10-15,18-19,22-23H2,1H3.
What are the key properties of 5-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]cyclohexyl]penta-2,4-dienenitrile?
5-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]cyclohexyl]penta-2,4-dienenitrile has a molecular weight of 417.68 g/mol, XLogP of 8.92, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]cyclohexyl]penta-2,4-dienenitrile is sourced from PubChem (CID 54348213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).