4-[4-(1-hex-1-enoxybutyl)cyclohexyl]benzonitrile

C23H33NO — CID 57123076

IUPAC4-[4-(1-hex-1-enoxybutyl)cyclohexyl]benzonitrile
SMILESCCCCC=COC(CCC)C1CCC(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C23H33NO/c1-3-5-6-7-17-25-23(8-4-2)22-15-13-21(14-16-22)20-11-9-19(18-24)10-12-20/h7,9-12,17,21-23H,3-6,8,13-16H2,1-2H3
InChIKeyFKUCSDXYZXIWOZ-UHFFFAOYSA-N
MW339.52 g/mol
LogP6.72
Rot. Bonds9

About 4-[4-(1-hex-1-enoxybutyl)cyclohexyl]benzonitrile

4-[4-(1-hex-1-enoxybutyl)cyclohexyl]benzonitrile (PubChem CID 57123076) has the molecular formula C23H33NO and a molecular weight of 339.52 g/mol. Its IUPAC name is 4-[4-(1-hex-1-enoxybutyl)cyclohexyl]benzonitrile.

Molecular Properties

Compound Name4-[4-(1-hex-1-enoxybutyl)cyclohexyl]benzonitrile
PubChem CID57123076
Molecular FormulaC23H33NO
Molecular Weight339.52 g/mol
Exact Mass339.26
IUPAC Name4-[4-(1-hex-1-enoxybutyl)cyclohexyl]benzonitrile
SMILESCCCCC=COC(CCC)C1CCC(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C23H33NO/c1-3-5-6-7-17-25-23(8-4-2)22-15-13-21(14-16-22)20-11-9-19(18-24)10-12-20/h7,9-12,17,21-23H,3-6,8,13-16H2,1-2H3
InChIKeyFKUCSDXYZXIWOZ-UHFFFAOYSA-N
XLogP6.72
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.52
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[4-[1-[(E)-pent-1-enoxy]propyl]cyclohexyl]benzonitrile
CID 67858965
4-[4-(3-hept-1-enoxybutyl)cyclohexyl]benzonitrile
CID 57048953
4-[4-[[(E)-oct-3-enoxy]methyl]cyclohexyl]benzonitrile
CID 19768986
4-[4-[3-[(E)-hept-2-enoxy]propyl]cyclohexyl]benzonitrile
CID 19769022
4-[4-(4-heptan-2-yloxyphenyl)cyclohexyl]benzonitrile
CID 21318420
4-[4-[4-(2-ethylhexoxy)phenyl]cyclohexyl]benzonitrile
CID 21318431
4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzonitrile
CID 19099062
4-[4-[2-(4-butylcyclohexyl)ethenyl]cyclohexyl]benzonitrile
CID 139659671
4-[4-(3-hept-4-enoxypropyl)cyclohexyl]benzonitrile
CID 54041694
4-(4-methylcyclohexyl)benzonitrile
CID 18464047
4-[4-[2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]benzonitrile
CID 67707796
4-[4-[2-[(E)-oct-5-enoxy]ethyl]cyclohexyl]benzonitrile
CID 19768969

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-hex-1-enoxybutyl)cyclohexyl]benzonitrile?
The IUPAC name of 4-[4-(1-hex-1-enoxybutyl)cyclohexyl]benzonitrile (CID 57123076) is 4-[4-(1-hex-1-enoxybutyl)cyclohexyl]benzonitrile.
What is the SMILES notation for 4-[4-(1-hex-1-enoxybutyl)cyclohexyl]benzonitrile?
The canonical SMILES for 4-[4-(1-hex-1-enoxybutyl)cyclohexyl]benzonitrile is CCCCC=COC(CCC)C1CCC(c2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[4-(1-hex-1-enoxybutyl)cyclohexyl]benzonitrile?
The InChIKey is FKUCSDXYZXIWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO/c1-3-5-6-7-17-25-23(8-4-2)22-15-13-21(14-16-22)20-11-9-19(18-24)10-12-20/h7,9-12,17,21-23H,3-6,8,13-16H2,1-2H3.
What are the key properties of 4-[4-(1-hex-1-enoxybutyl)cyclohexyl]benzonitrile?
4-[4-(1-hex-1-enoxybutyl)cyclohexyl]benzonitrile has a molecular weight of 339.52 g/mol, XLogP of 6.72, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-hex-1-enoxybutyl)cyclohexyl]benzonitrile is sourced from PubChem (CID 57123076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).