4-[1-(4-ethylcyclohexyl)but-3-enyl]benzonitrile

C19H25N — CID 19767197

IUPAC4-[1-(4-ethylcyclohexyl)but-3-enyl]benzonitrile
SMILESC=CCC(c1ccc(C#N)cc1)C1CCC(CC)CC1
InChIInChI=1S/C19H25N/c1-3-5-19(17-10-6-15(4-2)7-11-17)18-12-8-16(14-20)9-13-18/h3,8-9,12-13,15,17,19H,1,4-7,10-11H2,2H3
InChIKeyMOLKKHMZLLFGLW-UHFFFAOYSA-N
MW267.42 g/mol
LogP5.43
Rot. Bonds5

About 4-[1-(4-ethylcyclohexyl)but-3-enyl]benzonitrile

4-[1-(4-ethylcyclohexyl)but-3-enyl]benzonitrile (PubChem CID 19767197) has the molecular formula C19H25N and a molecular weight of 267.42 g/mol. Its IUPAC name is 4-[1-(4-ethylcyclohexyl)but-3-enyl]benzonitrile.

Molecular Properties

Compound Name4-[1-(4-ethylcyclohexyl)but-3-enyl]benzonitrile
PubChem CID19767197
Molecular FormulaC19H25N
Molecular Weight267.42 g/mol
Exact Mass267.20
IUPAC Name4-[1-(4-ethylcyclohexyl)but-3-enyl]benzonitrile
SMILESC=CCC(c1ccc(C#N)cc1)C1CCC(CC)CC1
InChIInChI=1S/C19H25N/c1-3-5-19(17-10-6-15(4-2)7-11-17)18-12-8-16(14-20)9-13-18/h3,8-9,12-13,15,17,19H,1,4-7,10-11H2,2H3
InChIKeyMOLKKHMZLLFGLW-UHFFFAOYSA-N
XLogP5.43
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500267.42
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-ethylcyclohexyl)but-3-enyl]benzonitrile?
The IUPAC name of 4-[1-(4-ethylcyclohexyl)but-3-enyl]benzonitrile (CID 19767197) is 4-[1-(4-ethylcyclohexyl)but-3-enyl]benzonitrile.
What is the SMILES notation for 4-[1-(4-ethylcyclohexyl)but-3-enyl]benzonitrile?
The canonical SMILES for 4-[1-(4-ethylcyclohexyl)but-3-enyl]benzonitrile is C=CCC(c1ccc(C#N)cc1)C1CCC(CC)CC1.
What is the InChIKey of 4-[1-(4-ethylcyclohexyl)but-3-enyl]benzonitrile?
The InChIKey is MOLKKHMZLLFGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N/c1-3-5-19(17-10-6-15(4-2)7-11-17)18-12-8-16(14-20)9-13-18/h3,8-9,12-13,15,17,19H,1,4-7,10-11H2,2H3.
What are the key properties of 4-[1-(4-ethylcyclohexyl)but-3-enyl]benzonitrile?
4-[1-(4-ethylcyclohexyl)but-3-enyl]benzonitrile has a molecular weight of 267.42 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-ethylcyclohexyl)but-3-enyl]benzonitrile is sourced from PubChem (CID 19767197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).