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

C27H39NO — CID 54133590

IUPAC5-[4-[[4-(4-propylphenyl)cyclohexyl]methoxy]cyclohexyl]pent-2-enenitrile
SMILESCCCc1ccc(C2CCC(COC3CCC(CCC=CC#N)CC3)CC2)cc1
InChIInChI=1S/C27H39NO/c1-2-6-22-8-14-25(15-9-22)26-16-10-24(11-17-26)21-29-27-18-12-23(13-19-27)7-4-3-5-20-28/h3,5,8-9,14-15,23-24,26-27H,2,4,6-7,10-13,16-19,21H2,1H3
InChIKeyNWBSUOKMJYZYJS-UHFFFAOYSA-N
MW393.62 g/mol
LogP7.35
Rot. Bonds9

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

5-[4-[[4-(4-propylphenyl)cyclohexyl]methoxy]cyclohexyl]pent-2-enenitrile (PubChem CID 54133590) has the molecular formula C27H39NO and a molecular weight of 393.62 g/mol. Its IUPAC name is 5-[4-[[4-(4-propylphenyl)cyclohexyl]methoxy]cyclohexyl]pent-2-enenitrile.

Molecular Properties

Compound Name5-[4-[[4-(4-propylphenyl)cyclohexyl]methoxy]cyclohexyl]pent-2-enenitrile
PubChem CID54133590
Molecular FormulaC27H39NO
Molecular Weight393.62 g/mol
Exact Mass393.30
IUPAC Name5-[4-[[4-(4-propylphenyl)cyclohexyl]methoxy]cyclohexyl]pent-2-enenitrile
SMILESCCCc1ccc(C2CCC(COC3CCC(CCC=CC#N)CC3)CC2)cc1
InChIInChI=1S/C27H39NO/c1-2-6-22-8-14-25(15-9-22)26-16-10-24(11-17-26)21-29-27-18-12-23(13-19-27)7-4-3-5-20-28/h3,5,8-9,14-15,23-24,26-27H,2,4,6-7,10-13,16-19,21H2,1H3
InChIKeyNWBSUOKMJYZYJS-UHFFFAOYSA-N
XLogP7.35
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.62
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[[4-(4-ethylphenyl)cyclohexyl]methoxy]cyclohexyl]pent-2-enenitrile
CID 54190385
7-[4-[[4-(4-butylphenyl)cyclohexyl]oxymethyl]cyclohexyl]hepta-2,4-dienenitrile
CID 54389603
(E)-5-[4-[(4-propylphenyl)methoxy]cyclohexyl]pent-2-enenitrile
CID 19613905
5-[4-(4-heptylphenyl)cyclohexyl]pent-2-enenitrile
CID 54439791
(E)-5-[4-[1-[4-(4-propylphenyl)cyclohexyl]ethenyl]cyclohexyl]pent-2-enenitrile
CID 19612897
5-[4-[2-(4-propylphenyl)ethyl]cyclohexyl]pent-2-enenitrile
CID 54469260
(2E,4E)-7-[4-(4-butylphenyl)cyclohexyl]hepta-2,4-dienenitrile
CID 19613144
(E)-5-[4-[(4-butylphenyl)methoxy]cyclohexyl]pent-2-enenitrile
CID 19612894
[4-(4-hexylphenyl)cyclohexyl] 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate
CID 18394129
[4-[(E)-4-cyanobut-3-enyl]cyclohexyl] 4-(4-pentylphenyl)cyclohexane-1-carboxylate
CID 18394061
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-[[4-(4-propylphenyl)cyclohexyl]methoxy]cyclohexyl]pent-2-enenitrile?
The IUPAC name of 5-[4-[[4-(4-propylphenyl)cyclohexyl]methoxy]cyclohexyl]pent-2-enenitrile (CID 54133590) is 5-[4-[[4-(4-propylphenyl)cyclohexyl]methoxy]cyclohexyl]pent-2-enenitrile.
What is the SMILES notation for 5-[4-[[4-(4-propylphenyl)cyclohexyl]methoxy]cyclohexyl]pent-2-enenitrile?
The canonical SMILES for 5-[4-[[4-(4-propylphenyl)cyclohexyl]methoxy]cyclohexyl]pent-2-enenitrile is CCCc1ccc(C2CCC(COC3CCC(CCC=CC#N)CC3)CC2)cc1.
What is the InChIKey of 5-[4-[[4-(4-propylphenyl)cyclohexyl]methoxy]cyclohexyl]pent-2-enenitrile?
The InChIKey is NWBSUOKMJYZYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39NO/c1-2-6-22-8-14-25(15-9-22)26-16-10-24(11-17-26)21-29-27-18-12-23(13-19-27)7-4-3-5-20-28/h3,5,8-9,14-15,23-24,26-27H,2,4,6-7,10-13,16-19,21H2,1H3.
What are the key properties of 5-[4-[[4-(4-propylphenyl)cyclohexyl]methoxy]cyclohexyl]pent-2-enenitrile?
5-[4-[[4-(4-propylphenyl)cyclohexyl]methoxy]cyclohexyl]pent-2-enenitrile has a molecular weight of 393.62 g/mol, XLogP of 7.35, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[4-(4-propylphenyl)cyclohexyl]methoxy]cyclohexyl]pent-2-enenitrile is sourced from PubChem (CID 54133590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).