[4-(2-cyanoethenyl)cyclohexyl] 4-butylcyclohexane-1-carboxylate

C20H31NO2 — CID 54140912

IUPAC[4-(2-cyanoethenyl)cyclohexyl] 4-butylcyclohexane-1-carboxylate
SMILESCCCCC1CCC(C(=O)OC2CCC(C=CC#N)CC2)CC1
InChIInChI=1S/C20H31NO2/c1-2-3-5-16-7-11-18(12-8-16)20(22)23-19-13-9-17(10-14-19)6-4-15-21/h4,6,16-19H,2-3,5,7-14H2,1H3
InChIKeyOBAFKOLTIYUYEK-UHFFFAOYSA-N
MW317.47 g/mol
LogP5.16
Rot. Bonds6

About [4-(2-cyanoethenyl)cyclohexyl] 4-butylcyclohexane-1-carboxylate

[4-(2-cyanoethenyl)cyclohexyl] 4-butylcyclohexane-1-carboxylate (PubChem CID 54140912) has the molecular formula C20H31NO2 and a molecular weight of 317.47 g/mol. Its IUPAC name is [4-(2-cyanoethenyl)cyclohexyl] 4-butylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(2-cyanoethenyl)cyclohexyl] 4-butylcyclohexane-1-carboxylate
PubChem CID54140912
Molecular FormulaC20H31NO2
Molecular Weight317.47 g/mol
Exact Mass317.24
IUPAC Name[4-(2-cyanoethenyl)cyclohexyl] 4-butylcyclohexane-1-carboxylate
SMILESCCCCC1CCC(C(=O)OC2CCC(C=CC#N)CC2)CC1
InChIInChI=1S/C20H31NO2/c1-2-3-5-16-7-11-18(12-8-16)20(22)23-19-13-9-17(10-14-19)6-4-15-21/h4,6,16-19H,2-3,5,7-14H2,1H3
InChIKeyOBAFKOLTIYUYEK-UHFFFAOYSA-N
XLogP5.16
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.47
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-butylcyclohexyl) 4-(6-cyanohexa-3,5-dienyl)cyclohexane-1-carboxylate
CID 54044582
[4-[(E)-2-cyanoethenyl]cyclohexyl] 4-(4-butylphenyl)cyclohexane-1-carboxylate
CID 18394000
(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
[4-(4-butylcyclohexyl)cyclohexyl] 4-pentylcyclohexane-1-carboxylate
CID 71130129
(4-ethylcyclohexyl) 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate
CID 18394200
(4-pentylcyclohexyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
CID 23334527
(4-pentylcyclohexyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 23334769
3-[4-[(4-pentylcyclohexyl)methoxy]cyclohexyl]prop-2-enenitrile
CID 54255685
(4-hexylcyclohexyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 23334615
3-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile
CID 67589827
3-(4-propylcyclohexyl)prop-2-enenitrile
CID 54536266

Frequently Asked Questions

What is the IUPAC name of [4-(2-cyanoethenyl)cyclohexyl] 4-butylcyclohexane-1-carboxylate?
The IUPAC name of [4-(2-cyanoethenyl)cyclohexyl] 4-butylcyclohexane-1-carboxylate (CID 54140912) is [4-(2-cyanoethenyl)cyclohexyl] 4-butylcyclohexane-1-carboxylate.
What is the SMILES notation for [4-(2-cyanoethenyl)cyclohexyl] 4-butylcyclohexane-1-carboxylate?
The canonical SMILES for [4-(2-cyanoethenyl)cyclohexyl] 4-butylcyclohexane-1-carboxylate is CCCCC1CCC(C(=O)OC2CCC(C=CC#N)CC2)CC1.
What is the InChIKey of [4-(2-cyanoethenyl)cyclohexyl] 4-butylcyclohexane-1-carboxylate?
The InChIKey is OBAFKOLTIYUYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO2/c1-2-3-5-16-7-11-18(12-8-16)20(22)23-19-13-9-17(10-14-19)6-4-15-21/h4,6,16-19H,2-3,5,7-14H2,1H3.
What are the key properties of [4-(2-cyanoethenyl)cyclohexyl] 4-butylcyclohexane-1-carboxylate?
[4-(2-cyanoethenyl)cyclohexyl] 4-butylcyclohexane-1-carboxylate has a molecular weight of 317.47 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-cyanoethenyl)cyclohexyl] 4-butylcyclohexane-1-carboxylate is sourced from PubChem (CID 54140912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).