5-[4-(4-heptylphenyl)cyclohexyl]pent-2-enenitrile

C24H35N — CID 54439791

IUPAC5-[4-(4-heptylphenyl)cyclohexyl]pent-2-enenitrile
SMILESCCCCCCCc1ccc(C2CCC(CCC=CC#N)CC2)cc1
InChIInChI=1S/C24H35N/c1-2-3-4-5-7-10-21-12-16-23(17-13-21)24-18-14-22(15-19-24)11-8-6-9-20-25/h6,9,12-13,16-17,22,24H,2-5,7-8,10-11,14-15,18-19H2,1H3
InChIKeyWNHDQLPEVVPTBO-UHFFFAOYSA-N
MW337.55 g/mol
LogP7.33
Rot. Bonds10

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

5-[4-(4-heptylphenyl)cyclohexyl]pent-2-enenitrile (PubChem CID 54439791) has the molecular formula C24H35N and a molecular weight of 337.55 g/mol. Its IUPAC name is 5-[4-(4-heptylphenyl)cyclohexyl]pent-2-enenitrile.

Molecular Properties

Compound Name5-[4-(4-heptylphenyl)cyclohexyl]pent-2-enenitrile
PubChem CID54439791
Molecular FormulaC24H35N
Molecular Weight337.55 g/mol
Exact Mass337.28
IUPAC Name5-[4-(4-heptylphenyl)cyclohexyl]pent-2-enenitrile
SMILESCCCCCCCc1ccc(C2CCC(CCC=CC#N)CC2)cc1
InChIInChI=1S/C24H35N/c1-2-3-4-5-7-10-21-12-16-23(17-13-21)24-18-14-22(15-19-24)11-8-6-9-20-25/h6,9,12-13,16-17,22,24H,2-5,7-8,10-11,14-15,18-19H2,1H3
InChIKeyWNHDQLPEVVPTBO-UHFFFAOYSA-N
XLogP7.33
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.55
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[4-[(E)-4-cyanobut-3-enyl]cyclohexyl] 4-(4-pentylphenyl)cyclohexane-1-carboxylate
CID 18394061
[4-(4-hexylphenyl)cyclohexyl] 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate
CID 18394129
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
(2E,4E)-7-[4-(4-butylphenyl)cyclohexyl]hepta-2,4-dienenitrile
CID 19613144
5-[4-[[4-(4-propylphenyl)cyclohexyl]methoxy]cyclohexyl]pent-2-enenitrile
CID 54133590
(E)-5-[4-[4-[4-(4-butylphenyl)butyl]cyclohexyl]cyclohexyl]pent-2-enenitrile
CID 19612690
(E)-5-[4-[1-[4-(4-propylphenyl)cyclohexyl]ethenyl]cyclohexyl]pent-2-enenitrile
CID 19612897
7-[4-[[4-(4-butylphenyl)cyclohexyl]oxymethyl]cyclohexyl]hepta-2,4-dienenitrile
CID 54389603
(2E,4E)-7-[4-[4-(4-heptylphenyl)butyl]cyclohexyl]hepta-2,4-dienenitrile
CID 19613586
7-[4-[[4-(4-butylphenyl)cyclohexyl]-hydroxymethyl]cyclohexyl]hepta-2,4-dienenitrile
CID 57229631
5-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]cyclohexyl]penta-2,4-dienenitrile
CID 54348213

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-heptylphenyl)cyclohexyl]pent-2-enenitrile?
The IUPAC name of 5-[4-(4-heptylphenyl)cyclohexyl]pent-2-enenitrile (CID 54439791) is 5-[4-(4-heptylphenyl)cyclohexyl]pent-2-enenitrile.
What is the SMILES notation for 5-[4-(4-heptylphenyl)cyclohexyl]pent-2-enenitrile?
The canonical SMILES for 5-[4-(4-heptylphenyl)cyclohexyl]pent-2-enenitrile is CCCCCCCc1ccc(C2CCC(CCC=CC#N)CC2)cc1.
What is the InChIKey of 5-[4-(4-heptylphenyl)cyclohexyl]pent-2-enenitrile?
The InChIKey is WNHDQLPEVVPTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N/c1-2-3-4-5-7-10-21-12-16-23(17-13-21)24-18-14-22(15-19-24)11-8-6-9-20-25/h6,9,12-13,16-17,22,24H,2-5,7-8,10-11,14-15,18-19H2,1H3.
What are the key properties of 5-[4-(4-heptylphenyl)cyclohexyl]pent-2-enenitrile?
5-[4-(4-heptylphenyl)cyclohexyl]pent-2-enenitrile has a molecular weight of 337.55 g/mol, XLogP of 7.33, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-heptylphenyl)cyclohexyl]pent-2-enenitrile is sourced from PubChem (CID 54439791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).