5-[4-[[4-(4-butylphenyl)cyclohexyl]-hydroxymethyl]cyclohexyl]pent-2-enenitrile

C28H41NO — CID 57290169

IUPAC5-[4-[[4-(4-butylphenyl)cyclohexyl]-hydroxymethyl]cyclohexyl]pent-2-enenitrile
SMILESCCCCc1ccc(C2CCC(C(O)C3CCC(CCC=CC#N)CC3)CC2)cc1
InChIInChI=1S/C28H41NO/c1-2-3-7-22-9-13-24(14-10-22)25-17-19-27(20-18-25)28(30)26-15-11-23(12-16-26)8-5-4-6-21-29/h4,6,9-10,13-14,23,25-28,30H,2-3,5,7-8,11-12,15-20H2,1H3
InChIKeyWNQBELYEMBPZBI-UHFFFAOYSA-N
MW407.64 g/mol
LogP7.33
Rot. Bonds9

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

5-[4-[[4-(4-butylphenyl)cyclohexyl]-hydroxymethyl]cyclohexyl]pent-2-enenitrile (PubChem CID 57290169) has the molecular formula C28H41NO and a molecular weight of 407.64 g/mol. Its IUPAC name is 5-[4-[[4-(4-butylphenyl)cyclohexyl]-hydroxymethyl]cyclohexyl]pent-2-enenitrile.

Molecular Properties

Compound Name5-[4-[[4-(4-butylphenyl)cyclohexyl]-hydroxymethyl]cyclohexyl]pent-2-enenitrile
PubChem CID57290169
Molecular FormulaC28H41NO
Molecular Weight407.64 g/mol
Exact Mass407.32
IUPAC Name5-[4-[[4-(4-butylphenyl)cyclohexyl]-hydroxymethyl]cyclohexyl]pent-2-enenitrile
SMILESCCCCc1ccc(C2CCC(C(O)C3CCC(CCC=CC#N)CC3)CC2)cc1
InChIInChI=1S/C28H41NO/c1-2-3-7-22-9-13-24(14-10-22)25-17-19-27(20-18-25)28(30)26-15-11-23(12-16-26)8-5-4-6-21-29/h4,6,9-10,13-14,23,25-28,30H,2-3,5,7-8,11-12,15-20H2,1H3
InChIKeyWNQBELYEMBPZBI-UHFFFAOYSA-N
XLogP7.33
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.64
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-[4-[[4-(4-butylphenyl)cyclohexyl]-hydroxymethyl]cyclohexyl]hepta-2,4-dienenitrile
CID 57229631
5-[4-(4-heptylphenyl)cyclohexyl]pent-2-enenitrile
CID 54439791
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
(E)-5-[4-[1-[4-(4-propylphenyl)cyclohexyl]ethenyl]cyclohexyl]pent-2-enenitrile
CID 19612897
[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
3-[4-[hydroxy-[4-(4-pentylphenyl)cyclohexyl]methyl]cyclohexyl]prop-2-enenitrile
CID 57211449
(E)-5-[4-[4-[4-(4-butylphenyl)butyl]cyclohexyl]cyclohexyl]pent-2-enenitrile
CID 19612690
7-[4-[[4-(4-butylphenyl)cyclohexyl]oxymethyl]cyclohexyl]hepta-2,4-dienenitrile
CID 54389603
5-[4-[[4-(4-propylphenyl)cyclohexyl]methoxy]cyclohexyl]pent-2-enenitrile
CID 54133590
(E)-5-[4-[(4-butylphenyl)methoxy]cyclohexyl]pent-2-enenitrile
CID 19612894

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[4-(4-butylphenyl)cyclohexyl]-hydroxymethyl]cyclohexyl]pent-2-enenitrile?
The IUPAC name of 5-[4-[[4-(4-butylphenyl)cyclohexyl]-hydroxymethyl]cyclohexyl]pent-2-enenitrile (CID 57290169) is 5-[4-[[4-(4-butylphenyl)cyclohexyl]-hydroxymethyl]cyclohexyl]pent-2-enenitrile.
What is the SMILES notation for 5-[4-[[4-(4-butylphenyl)cyclohexyl]-hydroxymethyl]cyclohexyl]pent-2-enenitrile?
The canonical SMILES for 5-[4-[[4-(4-butylphenyl)cyclohexyl]-hydroxymethyl]cyclohexyl]pent-2-enenitrile is CCCCc1ccc(C2CCC(C(O)C3CCC(CCC=CC#N)CC3)CC2)cc1.
What is the InChIKey of 5-[4-[[4-(4-butylphenyl)cyclohexyl]-hydroxymethyl]cyclohexyl]pent-2-enenitrile?
The InChIKey is WNQBELYEMBPZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41NO/c1-2-3-7-22-9-13-24(14-10-22)25-17-19-27(20-18-25)28(30)26-15-11-23(12-16-26)8-5-4-6-21-29/h4,6,9-10,13-14,23,25-28,30H,2-3,5,7-8,11-12,15-20H2,1H3.
What are the key properties of 5-[4-[[4-(4-butylphenyl)cyclohexyl]-hydroxymethyl]cyclohexyl]pent-2-enenitrile?
5-[4-[[4-(4-butylphenyl)cyclohexyl]-hydroxymethyl]cyclohexyl]pent-2-enenitrile has a molecular weight of 407.64 g/mol, XLogP of 7.33, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[4-(4-butylphenyl)cyclohexyl]-hydroxymethyl]cyclohexyl]pent-2-enenitrile is sourced from PubChem (CID 57290169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).