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

C31H47N — CID 19612690

IUPAC(E)-5-[4-[4-[4-(4-butylphenyl)butyl]cyclohexyl]cyclohexyl]pent-2-enenitrile
SMILESCCCCc1ccc(CCCCC2CCC(C3CCC(CC/C=C/C#N)CC3)CC2)cc1
InChIInChI=1S/C31H47N/c1-2-3-9-26-13-15-27(16-14-26)11-6-7-12-29-19-23-31(24-20-29)30-21-17-28(18-22-30)10-5-4-8-25-32/h4,8,13-16,28-31H,2-3,5-7,9-12,17-24H2,1H3/b8-4+
InChIKeyXQXVOFLNLWDLOG-XBXARRHUSA-N
MW433.72 g/mol
LogP9.21
Rot. Bonds12

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

(E)-5-[4-[4-[4-(4-butylphenyl)butyl]cyclohexyl]cyclohexyl]pent-2-enenitrile (PubChem CID 19612690) has the molecular formula C31H47N and a molecular weight of 433.72 g/mol. Its IUPAC name is (E)-5-[4-[4-[4-(4-butylphenyl)butyl]cyclohexyl]cyclohexyl]pent-2-enenitrile.

Molecular Properties

Compound Name(E)-5-[4-[4-[4-(4-butylphenyl)butyl]cyclohexyl]cyclohexyl]pent-2-enenitrile
PubChem CID19612690
Molecular FormulaC31H47N
Molecular Weight433.72 g/mol
Exact Mass433.37
IUPAC Name(E)-5-[4-[4-[4-(4-butylphenyl)butyl]cyclohexyl]cyclohexyl]pent-2-enenitrile
SMILESCCCCc1ccc(CCCCC2CCC(C3CCC(CC/C=C/C#N)CC3)CC2)cc1
InChIInChI=1S/C31H47N/c1-2-3-9-26-13-15-27(16-14-26)11-6-7-12-29-19-23-31(24-20-29)30-21-17-28(18-22-30)10-5-4-8-25-32/h4,8,13-16,28-31H,2-3,5-7,9-12,17-24H2,1H3/b8-4+
InChIKeyXQXVOFLNLWDLOG-XBXARRHUSA-N
XLogP9.21
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.72
LogP ≤ 59.21
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

(2E,4E)-7-[4-[4-[4-(4-butylphenyl)butyl]cyclohexyl]cyclohexyl]hepta-2,4-dienenitrile
CID 19613155
(2E,4E)-7-[4-[4-(4-heptylphenyl)butyl]cyclohexyl]hepta-2,4-dienenitrile
CID 19613586
5-[4-(4-heptylphenyl)cyclohexyl]pent-2-enenitrile
CID 54439791
(E)-5-[4-[(4-butylphenyl)methoxy]cyclohexyl]pent-2-enenitrile
CID 19612894
5-[4-[2-(4-propylphenyl)ethyl]cyclohexyl]pent-2-enenitrile
CID 54469260
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
(E)-5-[4-(4-ethylcyclohexyl)cyclohexyl]pent-2-enenitrile
CID 19612791
(Z)-2-fluoro-5-[4-[4-[4-(4-propylphenyl)butyl]cyclohexyl]cyclohexyl]pent-2-enenitrile
CID 67590708
1-[4-[4-(4-pentylcyclohexyl)cyclohexyl]but-1-enyl]-4-propylbenzene
CID 173321829
(E)-5-[4-[(4-propylphenyl)methoxy]cyclohexyl]pent-2-enenitrile
CID 19613905

Frequently Asked Questions

What is the IUPAC name of (E)-5-[4-[4-[4-(4-butylphenyl)butyl]cyclohexyl]cyclohexyl]pent-2-enenitrile?
The IUPAC name of (E)-5-[4-[4-[4-(4-butylphenyl)butyl]cyclohexyl]cyclohexyl]pent-2-enenitrile (CID 19612690) is (E)-5-[4-[4-[4-(4-butylphenyl)butyl]cyclohexyl]cyclohexyl]pent-2-enenitrile.
What is the SMILES notation for (E)-5-[4-[4-[4-(4-butylphenyl)butyl]cyclohexyl]cyclohexyl]pent-2-enenitrile?
The canonical SMILES for (E)-5-[4-[4-[4-(4-butylphenyl)butyl]cyclohexyl]cyclohexyl]pent-2-enenitrile is CCCCc1ccc(CCCCC2CCC(C3CCC(CC/C=C/C#N)CC3)CC2)cc1.
What is the InChIKey of (E)-5-[4-[4-[4-(4-butylphenyl)butyl]cyclohexyl]cyclohexyl]pent-2-enenitrile?
The InChIKey is XQXVOFLNLWDLOG-XBXARRHUSA-N. The full InChI is InChI=1S/C31H47N/c1-2-3-9-26-13-15-27(16-14-26)11-6-7-12-29-19-23-31(24-20-29)30-21-17-28(18-22-30)10-5-4-8-25-32/h4,8,13-16,28-31H,2-3,5-7,9-12,17-24H2,1H3/b8-4+.
What are the key properties of (E)-5-[4-[4-[4-(4-butylphenyl)butyl]cyclohexyl]cyclohexyl]pent-2-enenitrile?
(E)-5-[4-[4-[4-(4-butylphenyl)butyl]cyclohexyl]cyclohexyl]pent-2-enenitrile has a molecular weight of 433.72 g/mol, XLogP of 9.21, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[4-[4-[4-(4-butylphenyl)butyl]cyclohexyl]cyclohexyl]pent-2-enenitrile is sourced from PubChem (CID 19612690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).