methyl 1-cyano-4-ethylcyclohex-3-ene-1-carboxylate

C11H15NO2 — CID 123229068

IUPACmethyl 1-cyano-4-ethylcyclohex-3-ene-1-carboxylate
SMILESCCC1=CCC(C#N)(C(=O)OC)CC1
InChIInChI=1S/C11H15NO2/c1-3-9-4-6-11(8-12,7-5-9)10(13)14-2/h4H,3,5-7H2,1-2H3
InChIKeyZJYDOZGYNHDUJF-UHFFFAOYSA-N
MW193.25 g/mol
LogP2.19
Rot. Bonds2

About methyl 1-cyano-4-ethylcyclohex-3-ene-1-carboxylate

methyl 1-cyano-4-ethylcyclohex-3-ene-1-carboxylate (PubChem CID 123229068) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is methyl 1-cyano-4-ethylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-cyano-4-ethylcyclohex-3-ene-1-carboxylate
PubChem CID123229068
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Namemethyl 1-cyano-4-ethylcyclohex-3-ene-1-carboxylate
SMILESCCC1=CCC(C#N)(C(=O)OC)CC1
InChIInChI=1S/C11H15NO2/c1-3-9-4-6-11(8-12,7-5-9)10(13)14-2/h4H,3,5-7H2,1-2H3
InChIKeyZJYDOZGYNHDUJF-UHFFFAOYSA-N
XLogP2.19
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-cyano-4-ethylcyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl 1-cyano-4-ethylcyclohex-3-ene-1-carboxylate (CID 123229068) is methyl 1-cyano-4-ethylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl 1-cyano-4-ethylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl 1-cyano-4-ethylcyclohex-3-ene-1-carboxylate is CCC1=CCC(C#N)(C(=O)OC)CC1.
What is the InChIKey of methyl 1-cyano-4-ethylcyclohex-3-ene-1-carboxylate?
The InChIKey is ZJYDOZGYNHDUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2/c1-3-9-4-6-11(8-12,7-5-9)10(13)14-2/h4H,3,5-7H2,1-2H3.
What are the key properties of methyl 1-cyano-4-ethylcyclohex-3-ene-1-carboxylate?
methyl 1-cyano-4-ethylcyclohex-3-ene-1-carboxylate has a molecular weight of 193.25 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-cyano-4-ethylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 123229068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).