4-[4-(3-ethenoxypropyl)cyclohexyl]benzonitrile

C18H23NO — CID 18651102

IUPAC4-[4-(3-ethenoxypropyl)cyclohexyl]benzonitrile
SMILESC=COCCCC1CCC(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C18H23NO/c1-2-20-13-3-4-15-5-9-17(10-6-15)18-11-7-16(14-19)8-12-18/h2,7-8,11-12,15,17H,1,3-6,9-10,13H2
InChIKeyCQIGGQQAOGDLFA-UHFFFAOYSA-N
MW269.39 g/mol
LogP4.77
Rot. Bonds6

About 4-[4-(3-ethenoxypropyl)cyclohexyl]benzonitrile

4-[4-(3-ethenoxypropyl)cyclohexyl]benzonitrile (PubChem CID 18651102) has the molecular formula C18H23NO and a molecular weight of 269.39 g/mol. Its IUPAC name is 4-[4-(3-ethenoxypropyl)cyclohexyl]benzonitrile.

Molecular Properties

Compound Name4-[4-(3-ethenoxypropyl)cyclohexyl]benzonitrile
PubChem CID18651102
Molecular FormulaC18H23NO
Molecular Weight269.39 g/mol
Exact Mass269.18
IUPAC Name4-[4-(3-ethenoxypropyl)cyclohexyl]benzonitrile
SMILESC=COCCCC1CCC(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C18H23NO/c1-2-20-13-3-4-15-5-9-17(10-6-15)18-11-7-16(14-19)8-12-18/h2,7-8,11-12,15,17H,1,3-6,9-10,13H2
InChIKeyCQIGGQQAOGDLFA-UHFFFAOYSA-N
XLogP4.77
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 54.77
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-(ethenoxymethyl)cyclohexyl]benzonitrile
CID 18651101
4-[4-(3-hept-4-enoxypropyl)cyclohexyl]benzonitrile
CID 54041694
4-[4-(pent-4-enoxymethyl)cyclohexyl]benzonitrile
CID 18651078
4-[4-[3-(4-propylcyclohexyl)propoxy]cyclohexyl]benzonitrile
CID 19739052
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-butylcyclohexyl)ethenyl]cyclohexyl]benzonitrile
CID 139659671
4-[4-(but-3-enoxymethyl)cyclohexyl]benzonitrile
CID 15051351
4-[4-[4-[4-(2-cyanoethenyl)cyclohexyl]butyl]cyclohexyl]benzonitrile
CID 54259346
4-[4-[2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]benzonitrile
CID 67707796
4-(4-prop-2-enoxycyclohexyl)benzonitrile
CID 15051352
4-[4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]cyclohexyl]benzonitrile
CID 70442568

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-ethenoxypropyl)cyclohexyl]benzonitrile?
The IUPAC name of 4-[4-(3-ethenoxypropyl)cyclohexyl]benzonitrile (CID 18651102) is 4-[4-(3-ethenoxypropyl)cyclohexyl]benzonitrile.
What is the SMILES notation for 4-[4-(3-ethenoxypropyl)cyclohexyl]benzonitrile?
The canonical SMILES for 4-[4-(3-ethenoxypropyl)cyclohexyl]benzonitrile is C=COCCCC1CCC(c2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[4-(3-ethenoxypropyl)cyclohexyl]benzonitrile?
The InChIKey is CQIGGQQAOGDLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO/c1-2-20-13-3-4-15-5-9-17(10-6-15)18-11-7-16(14-19)8-12-18/h2,7-8,11-12,15,17H,1,3-6,9-10,13H2.
What are the key properties of 4-[4-(3-ethenoxypropyl)cyclohexyl]benzonitrile?
4-[4-(3-ethenoxypropyl)cyclohexyl]benzonitrile has a molecular weight of 269.39 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-ethenoxypropyl)cyclohexyl]benzonitrile is sourced from PubChem (CID 18651102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).