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

C22H31NO — CID 19612894

IUPAC(E)-5-[4-[(4-butylphenyl)methoxy]cyclohexyl]pent-2-enenitrile
SMILESCCCCc1ccc(COC2CCC(CC/C=C/C#N)CC2)cc1
InChIInChI=1S/C22H31NO/c1-2-3-7-19-9-11-21(12-10-19)18-24-22-15-13-20(14-16-22)8-5-4-6-17-23/h4,6,9-12,20,22H,2-3,5,7-8,13-16,18H2,1H3/b6-4+
InChIKeySDSUQXPJNQJWNZ-GQCTYLIASA-N
MW325.50 g/mol
LogP5.96
Rot. Bonds9

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

(E)-5-[4-[(4-butylphenyl)methoxy]cyclohexyl]pent-2-enenitrile (PubChem CID 19612894) has the molecular formula C22H31NO and a molecular weight of 325.50 g/mol. Its IUPAC name is (E)-5-[4-[(4-butylphenyl)methoxy]cyclohexyl]pent-2-enenitrile.

Molecular Properties

Compound Name(E)-5-[4-[(4-butylphenyl)methoxy]cyclohexyl]pent-2-enenitrile
PubChem CID19612894
Molecular FormulaC22H31NO
Molecular Weight325.50 g/mol
Exact Mass325.24
IUPAC Name(E)-5-[4-[(4-butylphenyl)methoxy]cyclohexyl]pent-2-enenitrile
SMILESCCCCc1ccc(COC2CCC(CC/C=C/C#N)CC2)cc1
InChIInChI=1S/C22H31NO/c1-2-3-7-19-9-11-21(12-10-19)18-24-22-15-13-20(14-16-22)8-5-4-6-17-23/h4,6,9-12,20,22H,2-3,5,7-8,13-16,18H2,1H3/b6-4+
InChIKeySDSUQXPJNQJWNZ-GQCTYLIASA-N
XLogP5.96
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.50
LogP ≤ 55.96
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

(E)-5-[4-[(4-propylphenyl)methoxy]cyclohexyl]pent-2-enenitrile
CID 19613905
(E)-5-[4-[4-[4-(4-butylphenyl)butyl]cyclohexyl]cyclohexyl]pent-2-enenitrile
CID 19612690
5-[4-(4-heptylphenyl)cyclohexyl]pent-2-enenitrile
CID 54439791
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
5-[4-[2-(4-propylphenyl)ethyl]cyclohexyl]pent-2-enenitrile
CID 54469260
5-[4-[[4-(4-propylphenyl)cyclohexyl]methoxy]cyclohexyl]pent-2-enenitrile
CID 54133590
[4-(6-cyanohexa-3,5-dienyl)cyclohexyl] 4-butylbenzoate
CID 173304513
(2E,4E)-7-[4-(4-butylphenyl)cyclohexyl]hepta-2,4-dienenitrile
CID 19613144
(2E,4E)-7-[4-[4-[4-(4-butylphenyl)butyl]cyclohexyl]cyclohexyl]hepta-2,4-dienenitrile
CID 19613155
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 (E)-5-[4-[(4-butylphenyl)methoxy]cyclohexyl]pent-2-enenitrile?
The IUPAC name of (E)-5-[4-[(4-butylphenyl)methoxy]cyclohexyl]pent-2-enenitrile (CID 19612894) is (E)-5-[4-[(4-butylphenyl)methoxy]cyclohexyl]pent-2-enenitrile.
What is the SMILES notation for (E)-5-[4-[(4-butylphenyl)methoxy]cyclohexyl]pent-2-enenitrile?
The canonical SMILES for (E)-5-[4-[(4-butylphenyl)methoxy]cyclohexyl]pent-2-enenitrile is CCCCc1ccc(COC2CCC(CC/C=C/C#N)CC2)cc1.
What is the InChIKey of (E)-5-[4-[(4-butylphenyl)methoxy]cyclohexyl]pent-2-enenitrile?
The InChIKey is SDSUQXPJNQJWNZ-GQCTYLIASA-N. The full InChI is InChI=1S/C22H31NO/c1-2-3-7-19-9-11-21(12-10-19)18-24-22-15-13-20(14-16-22)8-5-4-6-17-23/h4,6,9-12,20,22H,2-3,5,7-8,13-16,18H2,1H3/b6-4+.
What are the key properties of (E)-5-[4-[(4-butylphenyl)methoxy]cyclohexyl]pent-2-enenitrile?
(E)-5-[4-[(4-butylphenyl)methoxy]cyclohexyl]pent-2-enenitrile has a molecular weight of 325.50 g/mol, XLogP of 5.96, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[4-[(4-butylphenyl)methoxy]cyclohexyl]pent-2-enenitrile is sourced from PubChem (CID 19612894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).