(4-butylcyclohexyl) 4-(6-cyanohexa-3,5-dienyl)cyclohexane-1-carboxylate

C24H37NO2 — CID 54044582

IUPAC(4-butylcyclohexyl) 4-(6-cyanohexa-3,5-dienyl)cyclohexane-1-carboxylate
SMILESCCCCC1CCC(OC(=O)C2CCC(CCC=CC=CC#N)CC2)CC1
InChIInChI=1S/C24H37NO2/c1-2-3-9-20-13-17-23(18-14-20)27-24(26)22-15-11-21(12-16-22)10-7-5-4-6-8-19-25/h4-6,8,20-23H,2-3,7,9-18H2,1H3
InChIKeyLOQZIRKGVNXYAL-UHFFFAOYSA-N
MW371.57 g/mol
LogP6.50
Rot. Bonds9

About (4-butylcyclohexyl) 4-(6-cyanohexa-3,5-dienyl)cyclohexane-1-carboxylate

(4-butylcyclohexyl) 4-(6-cyanohexa-3,5-dienyl)cyclohexane-1-carboxylate (PubChem CID 54044582) has the molecular formula C24H37NO2 and a molecular weight of 371.57 g/mol. Its IUPAC name is (4-butylcyclohexyl) 4-(6-cyanohexa-3,5-dienyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-butylcyclohexyl) 4-(6-cyanohexa-3,5-dienyl)cyclohexane-1-carboxylate
PubChem CID54044582
Molecular FormulaC24H37NO2
Molecular Weight371.57 g/mol
Exact Mass371.28
IUPAC Name(4-butylcyclohexyl) 4-(6-cyanohexa-3,5-dienyl)cyclohexane-1-carboxylate
SMILESCCCCC1CCC(OC(=O)C2CCC(CCC=CC=CC#N)CC2)CC1
InChIInChI=1S/C24H37NO2/c1-2-3-9-20-13-17-23(18-14-20)27-24(26)22-15-11-21(12-16-22)10-7-5-4-6-8-19-25/h4-6,8,20-23H,2-3,7,9-18H2,1H3
InChIKeyLOQZIRKGVNXYAL-UHFFFAOYSA-N
XLogP6.50
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.57
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4-butylcyclohexyl) 4-(6-cyanohexa-3,5-dienyl)cyclohexane-1-carboxylate with MolForge

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Related Compounds

[4-(2-cyanoethenyl)cyclohexyl] 4-butylcyclohexane-1-carboxylate
CID 54140912
(4-ethylcyclohexyl) 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate
CID 18394200
(2E,4E)-7-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]hepta-2,4-dienenitrile
CID 19613180
(4-butylcyclohexyl) 4-(4-cyano-4-fluorobut-3-enyl)cyclohexane-1-carboxylate
CID 54273208
[4-(4-cyano-4-fluorobut-3-enyl)cyclohexyl] 4-butylcyclohexane-1-carboxylate
CID 54265131
(2E,4E)-7-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]hepta-2,4-dienenitrile
CID 19613532
[4-(6-cyanohexa-3,5-dienyl)cyclohexyl] 4-butylbenzoate
CID 173304513
[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
[4-(4-butylcyclohexyl)cyclohexyl] 4-pentylcyclohexane-1-carboxylate
CID 71130129
(4-pentylcyclohexyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
CID 23334527
(4-pentylcyclohexyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 23334769

Frequently Asked Questions

What is the IUPAC name of (4-butylcyclohexyl) 4-(6-cyanohexa-3,5-dienyl)cyclohexane-1-carboxylate?
The IUPAC name of (4-butylcyclohexyl) 4-(6-cyanohexa-3,5-dienyl)cyclohexane-1-carboxylate (CID 54044582) is (4-butylcyclohexyl) 4-(6-cyanohexa-3,5-dienyl)cyclohexane-1-carboxylate.
What is the SMILES notation for (4-butylcyclohexyl) 4-(6-cyanohexa-3,5-dienyl)cyclohexane-1-carboxylate?
The canonical SMILES for (4-butylcyclohexyl) 4-(6-cyanohexa-3,5-dienyl)cyclohexane-1-carboxylate is CCCCC1CCC(OC(=O)C2CCC(CCC=CC=CC#N)CC2)CC1.
What is the InChIKey of (4-butylcyclohexyl) 4-(6-cyanohexa-3,5-dienyl)cyclohexane-1-carboxylate?
The InChIKey is LOQZIRKGVNXYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37NO2/c1-2-3-9-20-13-17-23(18-14-20)27-24(26)22-15-11-21(12-16-22)10-7-5-4-6-8-19-25/h4-6,8,20-23H,2-3,7,9-18H2,1H3.
What are the key properties of (4-butylcyclohexyl) 4-(6-cyanohexa-3,5-dienyl)cyclohexane-1-carboxylate?
(4-butylcyclohexyl) 4-(6-cyanohexa-3,5-dienyl)cyclohexane-1-carboxylate has a molecular weight of 371.57 g/mol, XLogP of 6.50, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butylcyclohexyl) 4-(6-cyanohexa-3,5-dienyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 54044582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).