1-(4-butylphenyl)-4-hexylcyclohexane-1-carbonitrile

C23H35N — CID 18596921

IUPAC1-(4-butylphenyl)-4-hexylcyclohexane-1-carbonitrile
SMILESCCCCCCC1CCC(C#N)(c2ccc(CCCC)cc2)CC1
InChIInChI=1S/C23H35N/c1-3-5-7-8-10-21-15-17-23(19-24,18-16-21)22-13-11-20(12-14-22)9-6-4-2/h11-14,21H,3-10,15-18H2,1-2H3
InChIKeyGDZHBLWRFZSXTF-UHFFFAOYSA-N
MW325.54 g/mol
LogP6.95
Rot. Bonds9

About 1-(4-butylphenyl)-4-hexylcyclohexane-1-carbonitrile

1-(4-butylphenyl)-4-hexylcyclohexane-1-carbonitrile (PubChem CID 18596921) has the molecular formula C23H35N and a molecular weight of 325.54 g/mol. Its IUPAC name is 1-(4-butylphenyl)-4-hexylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(4-butylphenyl)-4-hexylcyclohexane-1-carbonitrile
PubChem CID18596921
Molecular FormulaC23H35N
Molecular Weight325.54 g/mol
Exact Mass325.28
IUPAC Name1-(4-butylphenyl)-4-hexylcyclohexane-1-carbonitrile
SMILESCCCCCCC1CCC(C#N)(c2ccc(CCCC)cc2)CC1
InChIInChI=1S/C23H35N/c1-3-5-7-8-10-21-15-17-23(19-24,18-16-21)22-13-11-20(12-14-22)9-6-4-2/h11-14,21H,3-10,15-18H2,1-2H3
InChIKeyGDZHBLWRFZSXTF-UHFFFAOYSA-N
XLogP6.95
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.54
LogP ≤ 56.95
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-(4-butylphenyl)phenyl]-4-heptylcyclohexane-1-carbonitrile
CID 18643132
4-butyl-1-(4-pentylphenyl)cyclohexane-1-carbonitrile
CID 18596983
1-(4-butylphenyl)-4-(4-propylcyclohexyl)cyclohexane-1-carbonitrile
CID 18643232
4-propyl-1-[4-(4-propylphenyl)phenyl]cyclohexane-1-carbonitrile
CID 18643171
4-butyl-1-(4-methoxyphenyl)cyclohexane-1-carbonitrile
CID 18596975
4-heptyl-1-(2-propylpyrimidin-5-yl)cyclohexane-1-carbonitrile
CID 18596707
1-(4-pentoxyphenyl)-4-propylcyclohexane-1-carbonitrile
CID 18596982
4-heptyl-1-(5-propylpyrimidin-2-yl)cyclohexane-1-carbonitrile
CID 18596758
1-methyl-4-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexane-1-carbonitrile
CID 629018
1-[2-(4-octylcyclohexyl)ethyl]-4-(4-octylphenyl)cyclohexane-1-carbonitrile
CID 18636119
1-[4-(4-pentylcyclohexyl)butyl]-4-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 18965925
4-heptyl-1-[2-[4-(4-octoxyphenyl)phenyl]ethyl]cyclohexane-1-carbonitrile
CID 19979853

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-4-hexylcyclohexane-1-carbonitrile?
The IUPAC name of 1-(4-butylphenyl)-4-hexylcyclohexane-1-carbonitrile (CID 18596921) is 1-(4-butylphenyl)-4-hexylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(4-butylphenyl)-4-hexylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-(4-butylphenyl)-4-hexylcyclohexane-1-carbonitrile is CCCCCCC1CCC(C#N)(c2ccc(CCCC)cc2)CC1.
What is the InChIKey of 1-(4-butylphenyl)-4-hexylcyclohexane-1-carbonitrile?
The InChIKey is GDZHBLWRFZSXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N/c1-3-5-7-8-10-21-15-17-23(19-24,18-16-21)22-13-11-20(12-14-22)9-6-4-2/h11-14,21H,3-10,15-18H2,1-2H3.
What are the key properties of 1-(4-butylphenyl)-4-hexylcyclohexane-1-carbonitrile?
1-(4-butylphenyl)-4-hexylcyclohexane-1-carbonitrile has a molecular weight of 325.54 g/mol, XLogP of 6.95, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-4-hexylcyclohexane-1-carbonitrile is sourced from PubChem (CID 18596921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).