3-[4-(4-hexylphenyl)cyclohexyl]prop-2-ynenitrile

C21H27N — CID 18598592

IUPAC3-[4-(4-hexylphenyl)cyclohexyl]prop-2-ynenitrile
SMILESCCCCCCc1ccc(C2CCC(C#CC#N)CC2)cc1
InChIInChI=1S/C21H27N/c1-2-3-4-5-7-18-9-13-20(14-10-18)21-15-11-19(12-16-21)8-6-17-22/h9-10,13-14,19,21H,2-5,7,11-12,15-16H2,1H3
InChIKeyLXLJBGOMFCZLGA-UHFFFAOYSA-N
MW293.45 g/mol
LogP5.61
Rot. Bonds6

About 3-[4-(4-hexylphenyl)cyclohexyl]prop-2-ynenitrile

3-[4-(4-hexylphenyl)cyclohexyl]prop-2-ynenitrile (PubChem CID 18598592) has the molecular formula C21H27N and a molecular weight of 293.45 g/mol. Its IUPAC name is 3-[4-(4-hexylphenyl)cyclohexyl]prop-2-ynenitrile.

Molecular Properties

Compound Name3-[4-(4-hexylphenyl)cyclohexyl]prop-2-ynenitrile
PubChem CID18598592
Molecular FormulaC21H27N
Molecular Weight293.45 g/mol
Exact Mass293.21
IUPAC Name3-[4-(4-hexylphenyl)cyclohexyl]prop-2-ynenitrile
SMILESCCCCCCc1ccc(C2CCC(C#CC#N)CC2)cc1
InChIInChI=1S/C21H27N/c1-2-3-4-5-7-18-9-13-20(14-10-18)21-15-11-19(12-16-21)8-6-17-22/h9-10,13-14,19,21H,2-5,7,11-12,15-16H2,1H3
InChIKeyLXLJBGOMFCZLGA-UHFFFAOYSA-N
XLogP5.61
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.45
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4-octylphenyl)phenyl]cyclohexane-1-carbonitrile
CID 19979856
1-heptyl-4-[2-[4-(4-pentylphenyl)cyclohexyl]ethynyl]benzene
CID 19984134
1-butyl-4-[2-[4-(4-heptylphenyl)cyclohexyl]ethynyl]benzene
CID 19983904
1-octyl-4-[2-[4-(4-propylphenyl)cyclohexyl]ethynyl]benzene
CID 19984382
1-hexyl-4-[2-[4-(4-propylphenyl)cyclohexyl]ethynyl]benzene
CID 19984884
3-[4-(4-butoxyphenyl)cyclohexyl]prop-2-ynenitrile
CID 18598588
1-butyl-4-[4-[2-(4-propylphenyl)ethynyl]cyclohexyl]benzene;1-heptyl-4-[4-[2-(4-propylphenyl)ethynyl]cyclohexyl]benzene;1-hexyl-4-[4-[2-(4-propylphenyl)ethynyl]cyclohexyl]benzene;1-pentyl-4-[4-[2-(4-propylphenyl)ethynyl]cyclohexyl]benzene
CID 173394264
1-methyl-4-[2-[4-(4-nonylphenyl)cyclohexyl]ethynyl]benzene
CID 19984178
1-butyl-4-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]benzene
CID 19983873
1-heptoxy-4-[4-[2-(4-pentylphenyl)ethynyl]cyclohexyl]benzene
CID 19984502
1-(4-ethylcyclohexyl)-4-nonylbenzene
CID 20683410
1-(4-fluorocyclohexyl)-4-heptylbenzene
CID 22123877

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-hexylphenyl)cyclohexyl]prop-2-ynenitrile?
The IUPAC name of 3-[4-(4-hexylphenyl)cyclohexyl]prop-2-ynenitrile (CID 18598592) is 3-[4-(4-hexylphenyl)cyclohexyl]prop-2-ynenitrile.
What is the SMILES notation for 3-[4-(4-hexylphenyl)cyclohexyl]prop-2-ynenitrile?
The canonical SMILES for 3-[4-(4-hexylphenyl)cyclohexyl]prop-2-ynenitrile is CCCCCCc1ccc(C2CCC(C#CC#N)CC2)cc1.
What is the InChIKey of 3-[4-(4-hexylphenyl)cyclohexyl]prop-2-ynenitrile?
The InChIKey is LXLJBGOMFCZLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N/c1-2-3-4-5-7-18-9-13-20(14-10-18)21-15-11-19(12-16-21)8-6-17-22/h9-10,13-14,19,21H,2-5,7,11-12,15-16H2,1H3.
What are the key properties of 3-[4-(4-hexylphenyl)cyclohexyl]prop-2-ynenitrile?
3-[4-(4-hexylphenyl)cyclohexyl]prop-2-ynenitrile has a molecular weight of 293.45 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-hexylphenyl)cyclohexyl]prop-2-ynenitrile is sourced from PubChem (CID 18598592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).