5-[4-(4-propylcyclohexyl)phenyl]penta-2,4-diynenitrile

C20H21N — CID 22123959

IUPAC5-[4-(4-propylcyclohexyl)phenyl]penta-2,4-diynenitrile
SMILESCCCC1CCC(c2ccc(C#CC#CC#N)cc2)CC1
InChIInChI=1S/C20H21N/c1-2-6-17-8-12-19(13-9-17)20-14-10-18(11-15-20)7-4-3-5-16-21/h10-11,14-15,17,19H,2,6,8-9,12-13H2,1H3
InChIKeyUHLWTJOTWGEULE-UHFFFAOYSA-N
MW275.40 g/mol
LogP4.64
Rot. Bonds3

About 5-[4-(4-propylcyclohexyl)phenyl]penta-2,4-diynenitrile

5-[4-(4-propylcyclohexyl)phenyl]penta-2,4-diynenitrile (PubChem CID 22123959) has the molecular formula C20H21N and a molecular weight of 275.40 g/mol. Its IUPAC name is 5-[4-(4-propylcyclohexyl)phenyl]penta-2,4-diynenitrile.

Molecular Properties

Compound Name5-[4-(4-propylcyclohexyl)phenyl]penta-2,4-diynenitrile
PubChem CID22123959
Molecular FormulaC20H21N
Molecular Weight275.40 g/mol
Exact Mass275.17
IUPAC Name5-[4-(4-propylcyclohexyl)phenyl]penta-2,4-diynenitrile
SMILESCCCC1CCC(c2ccc(C#CC#CC#N)cc2)CC1
InChIInChI=1S/C20H21N/c1-2-6-17-8-12-19(13-9-17)20-14-10-18(11-15-20)7-4-3-5-16-21/h10-11,14-15,17,19H,2,6,8-9,12-13H2,1H3
InChIKeyUHLWTJOTWGEULE-UHFFFAOYSA-N
XLogP4.64
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

trimethyl-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]silane
CID 21480252
1-(2-iodoethynyl)-4-(4-propylcyclohexyl)benzene
CID 22123958
1-methyl-4-[2-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]ethynyl]benzene
CID 20683446
1-(4-ethylcyclohexyl)-4-(4-propylcyclohexyl)benzene
CID 20538372
1-(2-chloroethynyl)-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 19777678
1-ethoxy-4-[4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl]benzene
CID 67864703
2,6-difluoro-4-[4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl]benzonitrile
CID 102416028
4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzonitrile
CID 19099062
4-[4-[3-(4-propylcyclohexyl)propoxy]cyclohexyl]benzonitrile
CID 19739052
(4-propylcyclohexyl)benzene
CID 155887669
1-[2-(4-hexylcyclohexen-1-yl)ethynyl]-4-(4-propylcyclohexyl)benzene
CID 19984087
1-fluoro-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
CID 2189527

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-propylcyclohexyl)phenyl]penta-2,4-diynenitrile?
The IUPAC name of 5-[4-(4-propylcyclohexyl)phenyl]penta-2,4-diynenitrile (CID 22123959) is 5-[4-(4-propylcyclohexyl)phenyl]penta-2,4-diynenitrile.
What is the SMILES notation for 5-[4-(4-propylcyclohexyl)phenyl]penta-2,4-diynenitrile?
The canonical SMILES for 5-[4-(4-propylcyclohexyl)phenyl]penta-2,4-diynenitrile is CCCC1CCC(c2ccc(C#CC#CC#N)cc2)CC1.
What is the InChIKey of 5-[4-(4-propylcyclohexyl)phenyl]penta-2,4-diynenitrile?
The InChIKey is UHLWTJOTWGEULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N/c1-2-6-17-8-12-19(13-9-17)20-14-10-18(11-15-20)7-4-3-5-16-21/h10-11,14-15,17,19H,2,6,8-9,12-13H2,1H3.
What are the key properties of 5-[4-(4-propylcyclohexyl)phenyl]penta-2,4-diynenitrile?
5-[4-(4-propylcyclohexyl)phenyl]penta-2,4-diynenitrile has a molecular weight of 275.40 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-propylcyclohexyl)phenyl]penta-2,4-diynenitrile is sourced from PubChem (CID 22123959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).