4-[2-(4-but-2-enylcyclohexyl)ethyl]benzonitrile

C19H25N — CID 57157511

IUPAC4-[2-(4-but-2-enylcyclohexyl)ethyl]benzonitrile
SMILESCC=CCC1CCC(CCc2ccc(C#N)cc2)CC1
InChIInChI=1S/C19H25N/c1-2-3-4-16-5-7-17(8-6-16)9-10-18-11-13-19(15-20)14-12-18/h2-3,11-14,16-17H,4-10H2,1H3
InChIKeyOFCKJDCIDGQJOT-UHFFFAOYSA-N
MW267.42 g/mol
LogP5.26
Rot. Bonds5

About 4-[2-(4-but-2-enylcyclohexyl)ethyl]benzonitrile

4-[2-(4-but-2-enylcyclohexyl)ethyl]benzonitrile (PubChem CID 57157511) has the molecular formula C19H25N and a molecular weight of 267.42 g/mol. Its IUPAC name is 4-[2-(4-but-2-enylcyclohexyl)ethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(4-but-2-enylcyclohexyl)ethyl]benzonitrile
PubChem CID57157511
Molecular FormulaC19H25N
Molecular Weight267.42 g/mol
Exact Mass267.20
IUPAC Name4-[2-(4-but-2-enylcyclohexyl)ethyl]benzonitrile
SMILESCC=CCC1CCC(CCc2ccc(C#N)cc2)CC1
InChIInChI=1S/C19H25N/c1-2-3-4-16-5-7-17(8-6-16)9-10-18-11-13-19(15-20)14-12-18/h2-3,11-14,16-17H,4-10H2,1H3
InChIKeyOFCKJDCIDGQJOT-UHFFFAOYSA-N
XLogP5.26
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 ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzonitrile
CID 22886911
4-[2-[4-(5-fluoropent-3-enyl)cyclohexyl]ethyl]benzonitrile
CID 54111541
4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]benzonitrile
CID 14439252
4-[2-[4-[(E)-6-fluorohex-5-enyl]cyclohexyl]ethyl]benzonitrile
CID 19798829
4-[2-[4-(4-propylphenyl)cyclohexyl]ethyl]benzonitrile
CID 67894424
4-[4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]phenyl]benzonitrile
CID 15131486
4-[(Z)-4-[4-(4-propylcyclohexyl)cyclohexyl]but-2-enyl]benzonitrile
CID 67680855
4-[(Z)-pent-3-enyl]benzonitrile
CID 83927480
4-[2-(4-oxocyclohexyl)ethyl]benzonitrile
CID 19739318
4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzonitrile
CID 54171729
4-[2-[(1R,3R)-3-[2-(4-cyanophenyl)ethyl]cyclohexyl]ethyl]benzonitrile
CID 163271987
5-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]-1,2,3-trifluorobenzene
CID 67588710

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-but-2-enylcyclohexyl)ethyl]benzonitrile?
The IUPAC name of 4-[2-(4-but-2-enylcyclohexyl)ethyl]benzonitrile (CID 57157511) is 4-[2-(4-but-2-enylcyclohexyl)ethyl]benzonitrile.
What is the SMILES notation for 4-[2-(4-but-2-enylcyclohexyl)ethyl]benzonitrile?
The canonical SMILES for 4-[2-(4-but-2-enylcyclohexyl)ethyl]benzonitrile is CC=CCC1CCC(CCc2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[2-(4-but-2-enylcyclohexyl)ethyl]benzonitrile?
The InChIKey is OFCKJDCIDGQJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N/c1-2-3-4-16-5-7-17(8-6-16)9-10-18-11-13-19(15-20)14-12-18/h2-3,11-14,16-17H,4-10H2,1H3.
What are the key properties of 4-[2-(4-but-2-enylcyclohexyl)ethyl]benzonitrile?
4-[2-(4-but-2-enylcyclohexyl)ethyl]benzonitrile has a molecular weight of 267.42 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-but-2-enylcyclohexyl)ethyl]benzonitrile is sourced from PubChem (CID 57157511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).