3-(4-propylcyclohexyl)prop-2-enenitrile

C12H19N — CID 54536266

IUPAC3-(4-propylcyclohexyl)prop-2-enenitrile
SMILESCCCC1CCC(C=CC#N)CC1
InChIInChI=1S/C12H19N/c1-2-4-11-6-8-12(9-7-11)5-3-10-13/h3,5,11-12H,2,4,6-9H2,1H3
InChIKeyYZZLKJFYICLVBC-UHFFFAOYSA-N
MW177.29 g/mol
LogP3.67
Rot. Bonds3

About 3-(4-propylcyclohexyl)prop-2-enenitrile

3-(4-propylcyclohexyl)prop-2-enenitrile (PubChem CID 54536266) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is 3-(4-propylcyclohexyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(4-propylcyclohexyl)prop-2-enenitrile
PubChem CID54536266
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name3-(4-propylcyclohexyl)prop-2-enenitrile
SMILESCCCC1CCC(C=CC#N)CC1
InChIInChI=1S/C12H19N/c1-2-4-11-6-8-12(9-7-11)5-3-10-13/h3,5,11-12H,2,4,6-9H2,1H3
InChIKeyYZZLKJFYICLVBC-UHFFFAOYSA-N
XLogP3.67
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile
CID 67589827
1-methyl-4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexane
CID 143239770
3-[4-[(4-pentylcyclohexyl)methoxy]cyclohexyl]prop-2-enenitrile
CID 54255685
5-[4-[2-(4-heptylcyclohexyl)ethenyl]cyclohexyl]penta-2,4-dienenitrile
CID 54291459
5-[4-(4-butylcyclohexyl)cyclohexyl]penta-2,4-dienenitrile
CID 54450686
2-fluoro-3-[4-[2-(4-propylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile
CID 54223857
1-butyl-4-[(E)-2-[4-(4-propylcyclohexyl)cyclohexyl]ethenyl]cyclohexane
CID 139659740
[4-(2-cyanoethenyl)cyclohexyl] 4-butylcyclohexane-1-carboxylate
CID 54140912
1-(2,2-difluoroethenyl)-4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexane
CID 22011587
1-[(E)-prop-1-enyl]-4-[(4-propylcyclohexyl)methyl]cyclohexane
CID 143761309
3-cyclobutylprop-2-enenitrile
CID 67335602
1-but-1-enyl-4-[(Z)-4-(4-propylcyclohexyl)but-2-enyl]cyclohexane
CID 173282062

Frequently Asked Questions

What is the IUPAC name of 3-(4-propylcyclohexyl)prop-2-enenitrile?
The IUPAC name of 3-(4-propylcyclohexyl)prop-2-enenitrile (CID 54536266) is 3-(4-propylcyclohexyl)prop-2-enenitrile.
What is the SMILES notation for 3-(4-propylcyclohexyl)prop-2-enenitrile?
The canonical SMILES for 3-(4-propylcyclohexyl)prop-2-enenitrile is CCCC1CCC(C=CC#N)CC1.
What is the InChIKey of 3-(4-propylcyclohexyl)prop-2-enenitrile?
The InChIKey is YZZLKJFYICLVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N/c1-2-4-11-6-8-12(9-7-11)5-3-10-13/h3,5,11-12H,2,4,6-9H2,1H3.
What are the key properties of 3-(4-propylcyclohexyl)prop-2-enenitrile?
3-(4-propylcyclohexyl)prop-2-enenitrile has a molecular weight of 177.29 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-propylcyclohexyl)prop-2-enenitrile is sourced from PubChem (CID 54536266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).