[4-[(E)-2-cyanoethenyl]cyclohexyl] 4-ethylbenzoate

C18H21NO2 — CID 19612719

IUPAC[4-[(E)-2-cyanoethenyl]cyclohexyl] 4-ethylbenzoate
SMILESCCc1ccc(C(=O)OC2CCC(/C=C/C#N)CC2)cc1
InChIInChI=1S/C18H21NO2/c1-2-14-5-9-16(10-6-14)18(20)21-17-11-7-15(8-12-17)4-3-13-19/h3-6,9-10,15,17H,2,7-8,11-12H2,1H3/b4-3+
InChIKeyHJRAJJJYINYJTP-ONEGZZNKSA-N
MW283.37 g/mol
LogP4.04
Rot. Bonds4

About [4-[(E)-2-cyanoethenyl]cyclohexyl] 4-ethylbenzoate

[4-[(E)-2-cyanoethenyl]cyclohexyl] 4-ethylbenzoate (PubChem CID 19612719) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is [4-[(E)-2-cyanoethenyl]cyclohexyl] 4-ethylbenzoate.

Molecular Properties

Compound Name[4-[(E)-2-cyanoethenyl]cyclohexyl] 4-ethylbenzoate
PubChem CID19612719
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name[4-[(E)-2-cyanoethenyl]cyclohexyl] 4-ethylbenzoate
SMILESCCc1ccc(C(=O)OC2CCC(/C=C/C#N)CC2)cc1
InChIInChI=1S/C18H21NO2/c1-2-14-5-9-16(10-6-14)18(20)21-17-11-7-15(8-12-17)4-3-13-19/h3-6,9-10,15,17H,2,7-8,11-12H2,1H3/b4-3+
InChIKeyHJRAJJJYINYJTP-ONEGZZNKSA-N
XLogP4.04
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 54.04
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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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyanoethenyl]cyclohexyl] 4-ethylbenzoate?
The IUPAC name of [4-[(E)-2-cyanoethenyl]cyclohexyl] 4-ethylbenzoate (CID 19612719) is [4-[(E)-2-cyanoethenyl]cyclohexyl] 4-ethylbenzoate.
What is the SMILES notation for [4-[(E)-2-cyanoethenyl]cyclohexyl] 4-ethylbenzoate?
The canonical SMILES for [4-[(E)-2-cyanoethenyl]cyclohexyl] 4-ethylbenzoate is CCc1ccc(C(=O)OC2CCC(/C=C/C#N)CC2)cc1.
What is the InChIKey of [4-[(E)-2-cyanoethenyl]cyclohexyl] 4-ethylbenzoate?
The InChIKey is HJRAJJJYINYJTP-ONEGZZNKSA-N. The full InChI is InChI=1S/C18H21NO2/c1-2-14-5-9-16(10-6-14)18(20)21-17-11-7-15(8-12-17)4-3-13-19/h3-6,9-10,15,17H,2,7-8,11-12H2,1H3/b4-3+.
What are the key properties of [4-[(E)-2-cyanoethenyl]cyclohexyl] 4-ethylbenzoate?
[4-[(E)-2-cyanoethenyl]cyclohexyl] 4-ethylbenzoate has a molecular weight of 283.37 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-cyanoethenyl]cyclohexyl] 4-ethylbenzoate is sourced from PubChem (CID 19612719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).