5-[4-[2-(4-propylphenyl)ethyl]cyclohexyl]pent-2-enenitrile

C22H31N — CID 54469260

IUPAC5-[4-[2-(4-propylphenyl)ethyl]cyclohexyl]pent-2-enenitrile
SMILESCCCc1ccc(CCC2CCC(CCC=CC#N)CC2)cc1
InChIInChI=1S/C22H31N/c1-2-6-19-8-12-21(13-9-19)16-17-22-14-10-20(11-15-22)7-4-3-5-18-23/h3,5,8-9,12-13,20,22H,2,4,6-7,10-11,14-17H2,1H3
InChIKeyXHDHVBQOYVRTNG-UHFFFAOYSA-N
MW309.50 g/mol
LogP6.24
Rot. Bonds8

About 5-[4-[2-(4-propylphenyl)ethyl]cyclohexyl]pent-2-enenitrile

5-[4-[2-(4-propylphenyl)ethyl]cyclohexyl]pent-2-enenitrile (PubChem CID 54469260) has the molecular formula C22H31N and a molecular weight of 309.50 g/mol. Its IUPAC name is 5-[4-[2-(4-propylphenyl)ethyl]cyclohexyl]pent-2-enenitrile.

Molecular Properties

Compound Name5-[4-[2-(4-propylphenyl)ethyl]cyclohexyl]pent-2-enenitrile
PubChem CID54469260
Molecular FormulaC22H31N
Molecular Weight309.50 g/mol
Exact Mass309.25
IUPAC Name5-[4-[2-(4-propylphenyl)ethyl]cyclohexyl]pent-2-enenitrile
SMILESCCCc1ccc(CCC2CCC(CCC=CC#N)CC2)cc1
InChIInChI=1S/C22H31N/c1-2-6-19-8-12-21(13-9-19)16-17-22-14-10-20(11-15-22)7-4-3-5-18-23/h3,5,8-9,12-13,20,22H,2,4,6-7,10-11,14-17H2,1H3
InChIKeyXHDHVBQOYVRTNG-UHFFFAOYSA-N
XLogP6.24
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.50
LogP ≤ 56.24
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

(E)-5-[4-[(4-propylphenyl)methoxy]cyclohexyl]pent-2-enenitrile
CID 19613905
7-[4-[2-(4-ethylphenyl)ethyl]cyclohexyl]hepta-2,4-dienenitrile
CID 54483351
(E)-5-[4-[1-[4-(4-propylphenyl)cyclohexyl]ethenyl]cyclohexyl]pent-2-enenitrile
CID 19612897
(4-propylphenyl) 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate
CID 18393962
(E)-5-[4-[4-[4-(4-butylphenyl)butyl]cyclohexyl]cyclohexyl]pent-2-enenitrile
CID 19612690
5-[4-[[4-(4-propylphenyl)cyclohexyl]methoxy]cyclohexyl]pent-2-enenitrile
CID 54133590
5-[4-(4-heptylphenyl)cyclohexyl]pent-2-enenitrile
CID 54439791
(E)-5-[4-[(4-butylphenyl)methoxy]cyclohexyl]pent-2-enenitrile
CID 19612894
(E)-5-cyclopropylpent-2-enenitrile
CID 131244540
(2E,4E)-7-[4-[4-(4-heptylphenyl)butyl]cyclohexyl]hepta-2,4-dienenitrile
CID 19613586
5-[4-[[4-(4-butylphenyl)cyclohexyl]-hydroxymethyl]cyclohexyl]pent-2-enenitrile
CID 57290169
5-[4-[1-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]pent-2-enenitrile
CID 67590485

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(4-propylphenyl)ethyl]cyclohexyl]pent-2-enenitrile?
The IUPAC name of 5-[4-[2-(4-propylphenyl)ethyl]cyclohexyl]pent-2-enenitrile (CID 54469260) is 5-[4-[2-(4-propylphenyl)ethyl]cyclohexyl]pent-2-enenitrile.
What is the SMILES notation for 5-[4-[2-(4-propylphenyl)ethyl]cyclohexyl]pent-2-enenitrile?
The canonical SMILES for 5-[4-[2-(4-propylphenyl)ethyl]cyclohexyl]pent-2-enenitrile is CCCc1ccc(CCC2CCC(CCC=CC#N)CC2)cc1.
What is the InChIKey of 5-[4-[2-(4-propylphenyl)ethyl]cyclohexyl]pent-2-enenitrile?
The InChIKey is XHDHVBQOYVRTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N/c1-2-6-19-8-12-21(13-9-19)16-17-22-14-10-20(11-15-22)7-4-3-5-18-23/h3,5,8-9,12-13,20,22H,2,4,6-7,10-11,14-17H2,1H3.
What are the key properties of 5-[4-[2-(4-propylphenyl)ethyl]cyclohexyl]pent-2-enenitrile?
5-[4-[2-(4-propylphenyl)ethyl]cyclohexyl]pent-2-enenitrile has a molecular weight of 309.50 g/mol, XLogP of 6.24, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(4-propylphenyl)ethyl]cyclohexyl]pent-2-enenitrile is sourced from PubChem (CID 54469260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).