(4-butylcyclohexyl) 4-(4-cyano-4-fluorobut-3-enyl)cyclohexane-1-carboxylate

C22H34FNO2 — CID 54273208

IUPAC(4-butylcyclohexyl) 4-(4-cyano-4-fluorobut-3-enyl)cyclohexane-1-carboxylate
SMILESCCCCC1CCC(OC(=O)C2CCC(CCC=C(F)C#N)CC2)CC1
InChIInChI=1S/C22H34FNO2/c1-2-3-5-17-10-14-21(15-11-17)26-22(25)19-12-8-18(9-13-19)6-4-7-20(23)16-24/h7,17-19,21H,2-6,8-15H2,1H3
InChIKeyRLPSTBJMCLLZOB-UHFFFAOYSA-N
MW363.52 g/mol
LogP6.24
Rot. Bonds8

About (4-butylcyclohexyl) 4-(4-cyano-4-fluorobut-3-enyl)cyclohexane-1-carboxylate

(4-butylcyclohexyl) 4-(4-cyano-4-fluorobut-3-enyl)cyclohexane-1-carboxylate (PubChem CID 54273208) has the molecular formula C22H34FNO2 and a molecular weight of 363.52 g/mol. Its IUPAC name is (4-butylcyclohexyl) 4-(4-cyano-4-fluorobut-3-enyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-butylcyclohexyl) 4-(4-cyano-4-fluorobut-3-enyl)cyclohexane-1-carboxylate
PubChem CID54273208
Molecular FormulaC22H34FNO2
Molecular Weight363.52 g/mol
Exact Mass363.26
IUPAC Name(4-butylcyclohexyl) 4-(4-cyano-4-fluorobut-3-enyl)cyclohexane-1-carboxylate
SMILESCCCCC1CCC(OC(=O)C2CCC(CCC=C(F)C#N)CC2)CC1
InChIInChI=1S/C22H34FNO2/c1-2-3-5-17-10-14-21(15-11-17)26-22(25)19-12-8-18(9-13-19)6-4-7-20(23)16-24/h7,17-19,21H,2-6,8-15H2,1H3
InChIKeyRLPSTBJMCLLZOB-UHFFFAOYSA-N
XLogP6.24
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.52
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4-butylcyclohexyl) 4-(4-cyano-4-fluorobut-3-enyl)cyclohexane-1-carboxylate with MolForge

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Related Compounds

[4-(4-cyano-4-fluorobut-3-enyl)cyclohexyl] 4-butylcyclohexane-1-carboxylate
CID 54265131
(4-butylcyclohexyl) 4-(6-cyanohexa-3,5-dienyl)cyclohexane-1-carboxylate
CID 54044582
2-fluoro-5-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]pent-2-enenitrile
CID 54300257
[4-(2-cyanoethenyl)cyclohexyl] 4-butylcyclohexane-1-carboxylate
CID 54140912
(4-hexylphenyl) 4-(4-cyano-4-fluorobut-3-enyl)cyclohexane-1-carboxylate
CID 54448925
[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
(4-ethylcyclohexyl) 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate
CID 18394200
(4-hexylcyclohexyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 23334615
(4-propylcyclohexyl) 4-[(Z)-5-hydroxypent-4-enyl]cyclohexane-1-carboxylate
CID 140772115
[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl] 4-propylcyclohexane-1-carboxylate
CID 123266677

Frequently Asked Questions

What is the IUPAC name of (4-butylcyclohexyl) 4-(4-cyano-4-fluorobut-3-enyl)cyclohexane-1-carboxylate?
The IUPAC name of (4-butylcyclohexyl) 4-(4-cyano-4-fluorobut-3-enyl)cyclohexane-1-carboxylate (CID 54273208) is (4-butylcyclohexyl) 4-(4-cyano-4-fluorobut-3-enyl)cyclohexane-1-carboxylate.
What is the SMILES notation for (4-butylcyclohexyl) 4-(4-cyano-4-fluorobut-3-enyl)cyclohexane-1-carboxylate?
The canonical SMILES for (4-butylcyclohexyl) 4-(4-cyano-4-fluorobut-3-enyl)cyclohexane-1-carboxylate is CCCCC1CCC(OC(=O)C2CCC(CCC=C(F)C#N)CC2)CC1.
What is the InChIKey of (4-butylcyclohexyl) 4-(4-cyano-4-fluorobut-3-enyl)cyclohexane-1-carboxylate?
The InChIKey is RLPSTBJMCLLZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34FNO2/c1-2-3-5-17-10-14-21(15-11-17)26-22(25)19-12-8-18(9-13-19)6-4-7-20(23)16-24/h7,17-19,21H,2-6,8-15H2,1H3.
What are the key properties of (4-butylcyclohexyl) 4-(4-cyano-4-fluorobut-3-enyl)cyclohexane-1-carboxylate?
(4-butylcyclohexyl) 4-(4-cyano-4-fluorobut-3-enyl)cyclohexane-1-carboxylate has a molecular weight of 363.52 g/mol, XLogP of 6.24, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butylcyclohexyl) 4-(4-cyano-4-fluorobut-3-enyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 54273208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).