4-[4-(3-hept-4-enoxypropyl)cyclohexyl]benzonitrile

C23H33NO — CID 54041694

IUPAC4-[4-(3-hept-4-enoxypropyl)cyclohexyl]benzonitrile
SMILESCCC=CCCCOCCCC1CCC(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C23H33NO/c1-2-3-4-5-6-17-25-18-7-8-20-9-13-22(14-10-20)23-15-11-21(19-24)12-16-23/h3-4,11-12,15-16,20,22H,2,5-10,13-14,17-18H2,1H3
InChIKeyLMUKVHWSZMWBRG-UHFFFAOYSA-N
MW339.52 g/mol
LogP6.38
Rot. Bonds10

About 4-[4-(3-hept-4-enoxypropyl)cyclohexyl]benzonitrile

4-[4-(3-hept-4-enoxypropyl)cyclohexyl]benzonitrile (PubChem CID 54041694) has the molecular formula C23H33NO and a molecular weight of 339.52 g/mol. Its IUPAC name is 4-[4-(3-hept-4-enoxypropyl)cyclohexyl]benzonitrile.

Molecular Properties

Compound Name4-[4-(3-hept-4-enoxypropyl)cyclohexyl]benzonitrile
PubChem CID54041694
Molecular FormulaC23H33NO
Molecular Weight339.52 g/mol
Exact Mass339.26
IUPAC Name4-[4-(3-hept-4-enoxypropyl)cyclohexyl]benzonitrile
SMILESCCC=CCCCOCCCC1CCC(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C23H33NO/c1-2-3-4-5-6-17-25-18-7-8-20-9-13-22(14-10-20)23-15-11-21(19-24)12-16-23/h3-4,11-12,15-16,20,22H,2,5-10,13-14,17-18H2,1H3
InChIKeyLMUKVHWSZMWBRG-UHFFFAOYSA-N
XLogP6.38
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.52
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[2-[(E)-oct-5-enoxy]ethyl]cyclohexyl]benzonitrile
CID 19768969
4-[4-[3-[(E)-hept-2-enoxy]propyl]cyclohexyl]benzonitrile
CID 19769022
4-[4-[[(E)-oct-3-enoxy]methyl]cyclohexyl]benzonitrile
CID 19768986
4-[4-[3-(4-propylcyclohexyl)propoxy]cyclohexyl]benzonitrile
CID 19739052
4-[4-[2-[(E)-pent-3-enoxy]ethyl]cyclohexyl]benzonitrile
CID 19769013
4-[4-(3-ethenoxypropyl)cyclohexyl]benzonitrile
CID 18651102
4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzonitrile
CID 19099062
4-[4-[2-(4-butylcyclohexyl)ethenyl]cyclohexyl]benzonitrile
CID 139659671
4-[4-(pent-4-enoxymethyl)cyclohexyl]benzonitrile
CID 18651078
4-[4-[2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]benzonitrile
CID 67707796
4-[4-(3-hept-1-enoxybutyl)cyclohexyl]benzonitrile
CID 57048953
4-[4-[(Z)-but-1-enyl]cyclohexyl]benzonitrile
CID 67925507

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-hept-4-enoxypropyl)cyclohexyl]benzonitrile?
The IUPAC name of 4-[4-(3-hept-4-enoxypropyl)cyclohexyl]benzonitrile (CID 54041694) is 4-[4-(3-hept-4-enoxypropyl)cyclohexyl]benzonitrile.
What is the SMILES notation for 4-[4-(3-hept-4-enoxypropyl)cyclohexyl]benzonitrile?
The canonical SMILES for 4-[4-(3-hept-4-enoxypropyl)cyclohexyl]benzonitrile is CCC=CCCCOCCCC1CCC(c2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[4-(3-hept-4-enoxypropyl)cyclohexyl]benzonitrile?
The InChIKey is LMUKVHWSZMWBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO/c1-2-3-4-5-6-17-25-18-7-8-20-9-13-22(14-10-20)23-15-11-21(19-24)12-16-23/h3-4,11-12,15-16,20,22H,2,5-10,13-14,17-18H2,1H3.
What are the key properties of 4-[4-(3-hept-4-enoxypropyl)cyclohexyl]benzonitrile?
4-[4-(3-hept-4-enoxypropyl)cyclohexyl]benzonitrile has a molecular weight of 339.52 g/mol, XLogP of 6.38, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-hept-4-enoxypropyl)cyclohexyl]benzonitrile is sourced from PubChem (CID 54041694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).