4-[4-(3-hept-1-enoxybutyl)cyclohexyl]benzonitrile

C24H35NO — CID 57048953

IUPAC4-[4-(3-hept-1-enoxybutyl)cyclohexyl]benzonitrile
SMILESCCCCCC=COC(C)CCC1CCC(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C24H35NO/c1-3-4-5-6-7-18-26-20(2)8-9-21-10-14-23(15-11-21)24-16-12-22(19-25)13-17-24/h7,12-13,16-18,20-21,23H,3-6,8-11,14-15H2,1-2H3
InChIKeyOVOYYVPCMAPZDO-UHFFFAOYSA-N
MW353.55 g/mol
LogP7.11
Rot. Bonds10

About 4-[4-(3-hept-1-enoxybutyl)cyclohexyl]benzonitrile

4-[4-(3-hept-1-enoxybutyl)cyclohexyl]benzonitrile (PubChem CID 57048953) has the molecular formula C24H35NO and a molecular weight of 353.55 g/mol. Its IUPAC name is 4-[4-(3-hept-1-enoxybutyl)cyclohexyl]benzonitrile.

Molecular Properties

Compound Name4-[4-(3-hept-1-enoxybutyl)cyclohexyl]benzonitrile
PubChem CID57048953
Molecular FormulaC24H35NO
Molecular Weight353.55 g/mol
Exact Mass353.27
IUPAC Name4-[4-(3-hept-1-enoxybutyl)cyclohexyl]benzonitrile
SMILESCCCCCC=COC(C)CCC1CCC(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C24H35NO/c1-3-4-5-6-7-18-26-20(2)8-9-21-10-14-23(15-11-21)24-16-12-22(19-25)13-17-24/h7,12-13,16-18,20-21,23H,3-6,8-11,14-15H2,1-2H3
InChIKeyOVOYYVPCMAPZDO-UHFFFAOYSA-N
XLogP7.11
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.55
LogP ≤ 57.11
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-hex-1-enoxybutyl)cyclohexyl]benzonitrile
CID 57123076
4-[4-(3-methylpentyl)cyclohexyl]benzonitrile
CID 22755305
4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzonitrile
CID 19099062
4-[4-[3-[(E)-hept-2-enoxy]propyl]cyclohexyl]benzonitrile
CID 19769022
4-[4-[2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]benzonitrile
CID 67707796
4-[4-[2-[(E)-oct-5-enoxy]ethyl]cyclohexyl]benzonitrile
CID 19768969
4-[4-[2-(4-butylcyclohexyl)ethenyl]cyclohexyl]benzonitrile
CID 139659671
4-[4-[1-[(E)-pent-1-enoxy]propyl]cyclohexyl]benzonitrile
CID 67858965
4-[4-[[(E)-oct-3-enoxy]methyl]cyclohexyl]benzonitrile
CID 19768986
4-[4-(4-heptan-2-yloxyphenyl)cyclohexyl]benzonitrile
CID 21318420
4-[[(4-cyanophenyl)-[4-(4-hexylcyclohexyl)phenyl]methoxy]-[4-(4-hexylcyclohexyl)phenyl]methyl]benzonitrile
CID 70529932
4-[4-(3-hept-4-enoxypropyl)cyclohexyl]benzonitrile
CID 54041694

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-hept-1-enoxybutyl)cyclohexyl]benzonitrile?
The IUPAC name of 4-[4-(3-hept-1-enoxybutyl)cyclohexyl]benzonitrile (CID 57048953) is 4-[4-(3-hept-1-enoxybutyl)cyclohexyl]benzonitrile.
What is the SMILES notation for 4-[4-(3-hept-1-enoxybutyl)cyclohexyl]benzonitrile?
The canonical SMILES for 4-[4-(3-hept-1-enoxybutyl)cyclohexyl]benzonitrile is CCCCCC=COC(C)CCC1CCC(c2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[4-(3-hept-1-enoxybutyl)cyclohexyl]benzonitrile?
The InChIKey is OVOYYVPCMAPZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO/c1-3-4-5-6-7-18-26-20(2)8-9-21-10-14-23(15-11-21)24-16-12-22(19-25)13-17-24/h7,12-13,16-18,20-21,23H,3-6,8-11,14-15H2,1-2H3.
What are the key properties of 4-[4-(3-hept-1-enoxybutyl)cyclohexyl]benzonitrile?
4-[4-(3-hept-1-enoxybutyl)cyclohexyl]benzonitrile has a molecular weight of 353.55 g/mol, XLogP of 7.11, 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-1-enoxybutyl)cyclohexyl]benzonitrile is sourced from PubChem (CID 57048953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).