3-[6-(2-cyanoethyl)-5-pentyl-4-propylcyclohex-2-en-1-yl]propanenitrile

C20H32N2 — CID 58382944

IUPAC3-[6-(2-cyanoethyl)-5-pentyl-4-propylcyclohex-2-en-1-yl]propanenitrile
SMILESCCCCCC1C(CCC)C=CC(CCC#N)C1CCC#N
InChIInChI=1S/C20H32N2/c1-3-5-6-11-19-17(9-4-2)13-14-18(10-7-15-21)20(19)12-8-16-22/h13-14,17-20H,3-12H2,1-2H3
InChIKeyTTXFBUUTBCDVOO-UHFFFAOYSA-N
MW300.49 g/mol
LogP6.01
Rot. Bonds10

About 3-[6-(2-cyanoethyl)-5-pentyl-4-propylcyclohex-2-en-1-yl]propanenitrile

3-[6-(2-cyanoethyl)-5-pentyl-4-propylcyclohex-2-en-1-yl]propanenitrile (PubChem CID 58382944) has the molecular formula C20H32N2 and a molecular weight of 300.49 g/mol. Its IUPAC name is 3-[6-(2-cyanoethyl)-5-pentyl-4-propylcyclohex-2-en-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[6-(2-cyanoethyl)-5-pentyl-4-propylcyclohex-2-en-1-yl]propanenitrile
PubChem CID58382944
Molecular FormulaC20H32N2
Molecular Weight300.49 g/mol
Exact Mass300.26
IUPAC Name3-[6-(2-cyanoethyl)-5-pentyl-4-propylcyclohex-2-en-1-yl]propanenitrile
SMILESCCCCCC1C(CCC)C=CC(CCC#N)C1CCC#N
InChIInChI=1S/C20H32N2/c1-3-5-6-11-19-17(9-4-2)13-14-18(10-7-15-21)20(19)12-8-16-22/h13-14,17-20H,3-12H2,1-2H3
InChIKeyTTXFBUUTBCDVOO-UHFFFAOYSA-N
XLogP6.01
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.49
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,4,5,6-tetrabutylcyclohexene
CID 21497713
3-heptyl-4,6-dihexyl-5-[(E)-oct-2-enyl]cyclohexene
CID 143109204
9-[6-(7-carboxyheptyl)-5-octyl-4-pentylcyclohex-2-en-1-yl]nonanoic acid
CID 132530400
3-[2,3,4,5,6-pentakis(2-cyanoethyl)cyclohexyl]propanenitrile
CID 166999538
3-[2,3,4-tris(2-cyanoethyl)cyclobutyl]propanenitrile
CID 166999311
bis(carbon dioxide);3,4-diheptyl-6-hexyl-5-oct-2-enylcyclohexene
CID 162301368
3-hexyl-5,6-bis(8-isocyanatooctyl)-4-octylcyclohexene
CID 59381449
octadecanenitrile
CID 12532
undecanenitrile
CID 16722
5-heptyl-3-hexyl-6-(6-iodohexyl)-4-[(E)-oct-2-enyl]cyclohexene
CID 142817733
7-[4-hexyl-6-[7-(methylamino)heptyl]-5-[(E)-oct-2-enyl]cyclohex-2-en-1-yl]-N-methylheptan-1-amine
CID 155426272
1-methyl-2-pentyl-3-propylcyclopropane
CID 123315526

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-cyanoethyl)-5-pentyl-4-propylcyclohex-2-en-1-yl]propanenitrile?
The IUPAC name of 3-[6-(2-cyanoethyl)-5-pentyl-4-propylcyclohex-2-en-1-yl]propanenitrile (CID 58382944) is 3-[6-(2-cyanoethyl)-5-pentyl-4-propylcyclohex-2-en-1-yl]propanenitrile.
What is the SMILES notation for 3-[6-(2-cyanoethyl)-5-pentyl-4-propylcyclohex-2-en-1-yl]propanenitrile?
The canonical SMILES for 3-[6-(2-cyanoethyl)-5-pentyl-4-propylcyclohex-2-en-1-yl]propanenitrile is CCCCCC1C(CCC)C=CC(CCC#N)C1CCC#N.
What is the InChIKey of 3-[6-(2-cyanoethyl)-5-pentyl-4-propylcyclohex-2-en-1-yl]propanenitrile?
The InChIKey is TTXFBUUTBCDVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2/c1-3-5-6-11-19-17(9-4-2)13-14-18(10-7-15-21)20(19)12-8-16-22/h13-14,17-20H,3-12H2,1-2H3.
What are the key properties of 3-[6-(2-cyanoethyl)-5-pentyl-4-propylcyclohex-2-en-1-yl]propanenitrile?
3-[6-(2-cyanoethyl)-5-pentyl-4-propylcyclohex-2-en-1-yl]propanenitrile has a molecular weight of 300.49 g/mol, XLogP of 6.01, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-cyanoethyl)-5-pentyl-4-propylcyclohex-2-en-1-yl]propanenitrile is sourced from PubChem (CID 58382944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).