4-[4-(pent-4-enoxymethyl)cyclohexyl]benzonitrile

C19H25NO — CID 18651078

IUPAC4-[4-(pent-4-enoxymethyl)cyclohexyl]benzonitrile
SMILESC=CCCCOCC1CCC(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C19H25NO/c1-2-3-4-13-21-15-17-7-11-19(12-8-17)18-9-5-16(14-20)6-10-18/h2,5-6,9-10,17,19H,1,3-4,7-8,11-13,15H2
InChIKeyGBEQCIWYQYKFAS-UHFFFAOYSA-N
MW283.42 g/mol
LogP4.81
Rot. Bonds7

About 4-[4-(pent-4-enoxymethyl)cyclohexyl]benzonitrile

4-[4-(pent-4-enoxymethyl)cyclohexyl]benzonitrile (PubChem CID 18651078) has the molecular formula C19H25NO and a molecular weight of 283.42 g/mol. Its IUPAC name is 4-[4-(pent-4-enoxymethyl)cyclohexyl]benzonitrile.

Molecular Properties

Compound Name4-[4-(pent-4-enoxymethyl)cyclohexyl]benzonitrile
PubChem CID18651078
Molecular FormulaC19H25NO
Molecular Weight283.42 g/mol
Exact Mass283.19
IUPAC Name4-[4-(pent-4-enoxymethyl)cyclohexyl]benzonitrile
SMILESC=CCCCOCC1CCC(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C19H25NO/c1-2-3-4-13-21-15-17-7-11-19(12-8-17)18-9-5-16(14-20)6-10-18/h2,5-6,9-10,17,19H,1,3-4,7-8,11-13,15H2
InChIKeyGBEQCIWYQYKFAS-UHFFFAOYSA-N
XLogP4.81
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 54.81
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-(but-3-enoxymethyl)cyclohexyl]benzonitrile
CID 15051351
4-[4-[[(E)-oct-3-enoxy]methyl]cyclohexyl]benzonitrile
CID 19768986
4-(4-prop-2-enoxycyclohexyl)benzonitrile
CID 15051352
4-[4-(ethenoxymethyl)cyclohexyl]benzonitrile
CID 18651101
4-[4-(3-ethenoxypropyl)cyclohexyl]benzonitrile
CID 18651102
4-[4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]cyclohexyl]benzonitrile
CID 70442568
4-[4-(3-hept-4-enoxypropyl)cyclohexyl]benzonitrile
CID 54041694
4-[4-[2-[(E)-pent-3-enoxy]ethyl]cyclohexyl]benzonitrile
CID 19769013
4-[4-[2-[(E)-oct-5-enoxy]ethyl]cyclohexyl]benzonitrile
CID 19768969
4-[4-[3-[(E)-hept-2-enoxy]propyl]cyclohexyl]benzonitrile
CID 19769022
1-iodo-4-[4-(prop-2-enoxymethyl)cyclohexyl]benzene
CID 70504611
4-[4-[3-(4-propylcyclohexyl)propoxy]cyclohexyl]benzonitrile
CID 19739052

Frequently Asked Questions

What is the IUPAC name of 4-[4-(pent-4-enoxymethyl)cyclohexyl]benzonitrile?
The IUPAC name of 4-[4-(pent-4-enoxymethyl)cyclohexyl]benzonitrile (CID 18651078) is 4-[4-(pent-4-enoxymethyl)cyclohexyl]benzonitrile.
What is the SMILES notation for 4-[4-(pent-4-enoxymethyl)cyclohexyl]benzonitrile?
The canonical SMILES for 4-[4-(pent-4-enoxymethyl)cyclohexyl]benzonitrile is C=CCCCOCC1CCC(c2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[4-(pent-4-enoxymethyl)cyclohexyl]benzonitrile?
The InChIKey is GBEQCIWYQYKFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO/c1-2-3-4-13-21-15-17-7-11-19(12-8-17)18-9-5-16(14-20)6-10-18/h2,5-6,9-10,17,19H,1,3-4,7-8,11-13,15H2.
What are the key properties of 4-[4-(pent-4-enoxymethyl)cyclohexyl]benzonitrile?
4-[4-(pent-4-enoxymethyl)cyclohexyl]benzonitrile has a molecular weight of 283.42 g/mol, XLogP of 4.81, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(pent-4-enoxymethyl)cyclohexyl]benzonitrile is sourced from PubChem (CID 18651078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).