4-butyl-1-(4-pentylphenyl)cyclohexane-1-carbonitrile

C22H33N — CID 18596983

IUPAC4-butyl-1-(4-pentylphenyl)cyclohexane-1-carbonitrile
SMILESCCCCCc1ccc(C2(C#N)CCC(CCCC)CC2)cc1
InChIInChI=1S/C22H33N/c1-3-5-7-9-19-10-12-21(13-11-19)22(18-23)16-14-20(15-17-22)8-6-4-2/h10-13,20H,3-9,14-17H2,1-2H3
InChIKeyIFBNIYANGBZGLG-UHFFFAOYSA-N
MW311.51 g/mol
LogP6.56
Rot. Bonds8

About 4-butyl-1-(4-pentylphenyl)cyclohexane-1-carbonitrile

4-butyl-1-(4-pentylphenyl)cyclohexane-1-carbonitrile (PubChem CID 18596983) has the molecular formula C22H33N and a molecular weight of 311.51 g/mol. Its IUPAC name is 4-butyl-1-(4-pentylphenyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-butyl-1-(4-pentylphenyl)cyclohexane-1-carbonitrile
PubChem CID18596983
Molecular FormulaC22H33N
Molecular Weight311.51 g/mol
Exact Mass311.26
IUPAC Name4-butyl-1-(4-pentylphenyl)cyclohexane-1-carbonitrile
SMILESCCCCCc1ccc(C2(C#N)CCC(CCCC)CC2)cc1
InChIInChI=1S/C22H33N/c1-3-5-7-9-19-10-12-21(13-11-19)22(18-23)16-14-20(15-17-22)8-6-4-2/h10-13,20H,3-9,14-17H2,1-2H3
InChIKeyIFBNIYANGBZGLG-UHFFFAOYSA-N
XLogP6.56
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.51
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-butylphenyl)-4-hexylcyclohexane-1-carbonitrile
CID 18596921
1-[4-(4-butylphenyl)phenyl]-4-heptylcyclohexane-1-carbonitrile
CID 18643132
1-(4-butylphenyl)-4-(4-propylcyclohexyl)cyclohexane-1-carbonitrile
CID 18643232
4-butyl-1-(4-methoxyphenyl)cyclohexane-1-carbonitrile
CID 18596975
4-propyl-1-[4-(4-propylphenyl)phenyl]cyclohexane-1-carbonitrile
CID 18643171
1-methyl-4-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexane-1-carbonitrile
CID 629018
1-(4-pentoxyphenyl)-4-propylcyclohexane-1-carbonitrile
CID 18596982
4-heptyl-1-(2-propylpyrimidin-5-yl)cyclohexane-1-carbonitrile
CID 18596707
1-[4-(4-pentylcyclohexyl)butyl]-4-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 18965925
4-heptyl-1-(5-propylpyrimidin-2-yl)cyclohexane-1-carbonitrile
CID 18596758
1-[2-(4-octylcyclohexyl)ethyl]-4-(4-octylphenyl)cyclohexane-1-carbonitrile
CID 18636119
1-methyl-4-[4-(4-pentylcyclohexyl)butyl]benzene
CID 18965894

Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-(4-pentylphenyl)cyclohexane-1-carbonitrile?
The IUPAC name of 4-butyl-1-(4-pentylphenyl)cyclohexane-1-carbonitrile (CID 18596983) is 4-butyl-1-(4-pentylphenyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-butyl-1-(4-pentylphenyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 4-butyl-1-(4-pentylphenyl)cyclohexane-1-carbonitrile is CCCCCc1ccc(C2(C#N)CCC(CCCC)CC2)cc1.
What is the InChIKey of 4-butyl-1-(4-pentylphenyl)cyclohexane-1-carbonitrile?
The InChIKey is IFBNIYANGBZGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N/c1-3-5-7-9-19-10-12-21(13-11-19)22(18-23)16-14-20(15-17-22)8-6-4-2/h10-13,20H,3-9,14-17H2,1-2H3.
What are the key properties of 4-butyl-1-(4-pentylphenyl)cyclohexane-1-carbonitrile?
4-butyl-1-(4-pentylphenyl)cyclohexane-1-carbonitrile has a molecular weight of 311.51 g/mol, XLogP of 6.56, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-(4-pentylphenyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 18596983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).