4-[4-[2-[(E)-pent-3-enoxy]ethyl]cyclohexyl]benzonitrile

C20H27NO — CID 19769013

IUPAC4-[4-[2-[(E)-pent-3-enoxy]ethyl]cyclohexyl]benzonitrile
SMILESC/C=C/CCOCCC1CCC(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C20H27NO/c1-2-3-4-14-22-15-13-17-5-9-19(10-6-17)20-11-7-18(16-21)8-12-20/h2-3,7-8,11-12,17,19H,4-6,9-10,13-15H2,1H3/b3-2+
InChIKeyPBPPQEZPYYJHEL-NSCUHMNNSA-N
MW297.44 g/mol
LogP5.20
Rot. Bonds7

About 4-[4-[2-[(E)-pent-3-enoxy]ethyl]cyclohexyl]benzonitrile

4-[4-[2-[(E)-pent-3-enoxy]ethyl]cyclohexyl]benzonitrile (PubChem CID 19769013) has the molecular formula C20H27NO and a molecular weight of 297.44 g/mol. Its IUPAC name is 4-[4-[2-[(E)-pent-3-enoxy]ethyl]cyclohexyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[2-[(E)-pent-3-enoxy]ethyl]cyclohexyl]benzonitrile
PubChem CID19769013
Molecular FormulaC20H27NO
Molecular Weight297.44 g/mol
Exact Mass297.21
IUPAC Name4-[4-[2-[(E)-pent-3-enoxy]ethyl]cyclohexyl]benzonitrile
SMILESC/C=C/CCOCCC1CCC(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C20H27NO/c1-2-3-4-14-22-15-13-17-5-9-19(10-6-17)20-11-7-18(16-21)8-12-20/h2-3,7-8,11-12,17,19H,4-6,9-10,13-15H2,1H3/b3-2+
InChIKeyPBPPQEZPYYJHEL-NSCUHMNNSA-N
XLogP5.20
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.44
LogP ≤ 55.20
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-hept-4-enoxypropyl)cyclohexyl]benzonitrile
CID 54041694
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-(but-3-enoxymethyl)cyclohexyl]benzonitrile
CID 15051351
4-[4-(5-oxopent-3-enyl)cyclohexyl]benzonitrile
CID 56637470
4-[4-(2,2-dimethylpropyl)cyclohexyl]benzonitrile
CID 66584989
4-[4-(pent-4-enoxymethyl)cyclohexyl]benzonitrile
CID 18651078
4-[4-(3-ethenoxypropyl)cyclohexyl]benzonitrile
CID 18651102
4-[4-[4-(4-cyanobut-3-enyl)cyclohexyl]cyclohexyl]benzonitrile
CID 54106459
4-[[4-(4-but-2-enylcyclohexyl)phenyl]-difluoromethoxy]benzonitrile
CID 70177123
1-(4-methylcyclohexyl)-4-[4-[(E)-pent-3-enyl]cyclohexyl]benzene
CID 23569878

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[(E)-pent-3-enoxy]ethyl]cyclohexyl]benzonitrile?
The IUPAC name of 4-[4-[2-[(E)-pent-3-enoxy]ethyl]cyclohexyl]benzonitrile (CID 19769013) is 4-[4-[2-[(E)-pent-3-enoxy]ethyl]cyclohexyl]benzonitrile.
What is the SMILES notation for 4-[4-[2-[(E)-pent-3-enoxy]ethyl]cyclohexyl]benzonitrile?
The canonical SMILES for 4-[4-[2-[(E)-pent-3-enoxy]ethyl]cyclohexyl]benzonitrile is C/C=C/CCOCCC1CCC(c2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[4-[2-[(E)-pent-3-enoxy]ethyl]cyclohexyl]benzonitrile?
The InChIKey is PBPPQEZPYYJHEL-NSCUHMNNSA-N. The full InChI is InChI=1S/C20H27NO/c1-2-3-4-14-22-15-13-17-5-9-19(10-6-17)20-11-7-18(16-21)8-12-20/h2-3,7-8,11-12,17,19H,4-6,9-10,13-15H2,1H3/b3-2+.
What are the key properties of 4-[4-[2-[(E)-pent-3-enoxy]ethyl]cyclohexyl]benzonitrile?
4-[4-[2-[(E)-pent-3-enoxy]ethyl]cyclohexyl]benzonitrile has a molecular weight of 297.44 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[(E)-pent-3-enoxy]ethyl]cyclohexyl]benzonitrile is sourced from PubChem (CID 19769013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).