ethyl 4-ethoxy-2-oxocyclohex-3-ene-1-carboxylate

C11H16O4 — CID 58997709

IUPACethyl 4-ethoxy-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1CCC(OCC)=CC1=O
InChIInChI=1S/C11H16O4/c1-3-14-8-5-6-9(10(12)7-8)11(13)15-4-2/h7,9H,3-6H2,1-2H3
InChIKeyDQZJBCFOPNAVTB-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.45
Rot. Bonds4

About ethyl 4-ethoxy-2-oxocyclohex-3-ene-1-carboxylate

ethyl 4-ethoxy-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 58997709) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is ethyl 4-ethoxy-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-ethoxy-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID58997709
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Nameethyl 4-ethoxy-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1CCC(OCC)=CC1=O
InChIInChI=1S/C11H16O4/c1-3-14-8-5-6-9(10(12)7-8)11(13)15-4-2/h7,9H,3-6H2,1-2H3
InChIKeyDQZJBCFOPNAVTB-UHFFFAOYSA-N
XLogP1.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethoxy-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 4-ethoxy-2-oxocyclohex-3-ene-1-carboxylate (CID 58997709) is ethyl 4-ethoxy-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 4-ethoxy-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 4-ethoxy-2-oxocyclohex-3-ene-1-carboxylate is CCOC(=O)C1CCC(OCC)=CC1=O.
What is the InChIKey of ethyl 4-ethoxy-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is DQZJBCFOPNAVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-3-14-8-5-6-9(10(12)7-8)11(13)15-4-2/h7,9H,3-6H2,1-2H3.
What are the key properties of ethyl 4-ethoxy-2-oxocyclohex-3-ene-1-carboxylate?
ethyl 4-ethoxy-2-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 212.24 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethoxy-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 58997709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).