[4-(4-hexylphenyl)cyclohexyl] 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate

C30H43NO2 — CID 18394129

IUPAC[4-(4-hexylphenyl)cyclohexyl] 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate
SMILESCCCCCCc1ccc(C2CCC(OC(=O)C3CCC(CC/C=C/C#N)CC3)CC2)cc1
InChIInChI=1S/C30H43NO2/c1-2-3-4-6-9-24-11-15-26(16-12-24)27-19-21-29(22-20-27)33-30(32)28-17-13-25(14-18-28)10-7-5-8-23-31/h5,8,11-12,15-16,25,27-29H,2-4,6-7,9-10,13-14,17-22H2,1H3/b8-5+
InChIKeyOXBGFEXYPFJUET-VMPITWQZSA-N
MW449.68 g/mol
LogP8.05
Rot. Bonds11

About [4-(4-hexylphenyl)cyclohexyl] 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate

[4-(4-hexylphenyl)cyclohexyl] 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate (PubChem CID 18394129) has the molecular formula C30H43NO2 and a molecular weight of 449.68 g/mol. Its IUPAC name is [4-(4-hexylphenyl)cyclohexyl] 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(4-hexylphenyl)cyclohexyl] 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate
PubChem CID18394129
Molecular FormulaC30H43NO2
Molecular Weight449.68 g/mol
Exact Mass449.33
IUPAC Name[4-(4-hexylphenyl)cyclohexyl] 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate
SMILESCCCCCCc1ccc(C2CCC(OC(=O)C3CCC(CC/C=C/C#N)CC3)CC2)cc1
InChIInChI=1S/C30H43NO2/c1-2-3-4-6-9-24-11-15-26(16-12-24)27-19-21-29(22-20-27)33-30(32)28-17-13-25(14-18-28)10-7-5-8-23-31/h5,8,11-12,15-16,25,27-29H,2-4,6-7,9-10,13-14,17-22H2,1H3/b8-5+
InChIKeyOXBGFEXYPFJUET-VMPITWQZSA-N
XLogP8.05
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.68
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-(4-hexylphenyl)cyclohexyl] 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

[4-[(E)-4-cyanobut-3-enyl]cyclohexyl] 4-(4-pentylphenyl)cyclohexane-1-carboxylate
CID 18394061
5-[4-(4-heptylphenyl)cyclohexyl]pent-2-enenitrile
CID 54439791
[4-(4-hexylphenyl)cyclohexyl] 4-(4-cyanobuta-1,3-dienyl)cyclohexane-1-carboxylate
CID 54064068
[4-[(E)-2-cyanoethenyl]cyclohexyl] 4-(4-butylphenyl)cyclohexane-1-carboxylate
CID 18394000
5-[4-[1-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]pent-2-enenitrile
CID 67590485
5-[4-[[4-(4-butylphenyl)cyclohexyl]-hydroxymethyl]cyclohexyl]pent-2-enenitrile
CID 57290169
[4-(3,4-difluorophenyl)cyclohexyl] 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate
CID 18394018
[4-(4-pentylphenyl)cyclohexyl] 4-(2-cyano-2-fluoroethenyl)cyclohexane-1-carboxylate
CID 54000206
5-[4-[[4-(4-propylphenyl)cyclohexyl]methoxy]cyclohexyl]pent-2-enenitrile
CID 54133590
(4-ethylcyclohexyl) 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate
CID 18394200
(E)-5-[4-[1-[4-(4-propylphenyl)cyclohexyl]ethenyl]cyclohexyl]pent-2-enenitrile
CID 19612897
(2E,4E)-7-[4-(4-butylphenyl)cyclohexyl]hepta-2,4-dienenitrile
CID 19613144

Frequently Asked Questions

What is the IUPAC name of [4-(4-hexylphenyl)cyclohexyl] 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate?
The IUPAC name of [4-(4-hexylphenyl)cyclohexyl] 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate (CID 18394129) is [4-(4-hexylphenyl)cyclohexyl] 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate.
What is the SMILES notation for [4-(4-hexylphenyl)cyclohexyl] 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate?
The canonical SMILES for [4-(4-hexylphenyl)cyclohexyl] 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate is CCCCCCc1ccc(C2CCC(OC(=O)C3CCC(CC/C=C/C#N)CC3)CC2)cc1.
What is the InChIKey of [4-(4-hexylphenyl)cyclohexyl] 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate?
The InChIKey is OXBGFEXYPFJUET-VMPITWQZSA-N. The full InChI is InChI=1S/C30H43NO2/c1-2-3-4-6-9-24-11-15-26(16-12-24)27-19-21-29(22-20-27)33-30(32)28-17-13-25(14-18-28)10-7-5-8-23-31/h5,8,11-12,15-16,25,27-29H,2-4,6-7,9-10,13-14,17-22H2,1H3/b8-5+.
What are the key properties of [4-(4-hexylphenyl)cyclohexyl] 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate?
[4-(4-hexylphenyl)cyclohexyl] 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate has a molecular weight of 449.68 g/mol, XLogP of 8.05, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-hexylphenyl)cyclohexyl] 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 18394129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).