ethyl 2-(4-ethoxy-2-oxocyclohex-3-en-1-yl)-2-oxoacetate

C12H16O5 — CID 58559291

IUPACethyl 2-(4-ethoxy-2-oxocyclohex-3-en-1-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)C1CCC(OCC)=CC1=O
InChIInChI=1S/C12H16O5/c1-3-16-8-5-6-9(10(13)7-8)11(14)12(15)17-4-2/h7,9H,3-6H2,1-2H3
InChIKeyWQIHSJOWWGBUFA-UHFFFAOYSA-N
MW240.25 g/mol
LogP1.02
Rot. Bonds5

About ethyl 2-(4-ethoxy-2-oxocyclohex-3-en-1-yl)-2-oxoacetate

ethyl 2-(4-ethoxy-2-oxocyclohex-3-en-1-yl)-2-oxoacetate (PubChem CID 58559291) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is ethyl 2-(4-ethoxy-2-oxocyclohex-3-en-1-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(4-ethoxy-2-oxocyclohex-3-en-1-yl)-2-oxoacetate
PubChem CID58559291
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Nameethyl 2-(4-ethoxy-2-oxocyclohex-3-en-1-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)C1CCC(OCC)=CC1=O
InChIInChI=1S/C12H16O5/c1-3-16-8-5-6-9(10(13)7-8)11(14)12(15)17-4-2/h7,9H,3-6H2,1-2H3
InChIKeyWQIHSJOWWGBUFA-UHFFFAOYSA-N
XLogP1.02
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-ethoxy-2-oxocyclohex-3-en-1-yl)-2-oxoacetate?
The IUPAC name of ethyl 2-(4-ethoxy-2-oxocyclohex-3-en-1-yl)-2-oxoacetate (CID 58559291) is ethyl 2-(4-ethoxy-2-oxocyclohex-3-en-1-yl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(4-ethoxy-2-oxocyclohex-3-en-1-yl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(4-ethoxy-2-oxocyclohex-3-en-1-yl)-2-oxoacetate is CCOC(=O)C(=O)C1CCC(OCC)=CC1=O.
What is the InChIKey of ethyl 2-(4-ethoxy-2-oxocyclohex-3-en-1-yl)-2-oxoacetate?
The InChIKey is WQIHSJOWWGBUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5/c1-3-16-8-5-6-9(10(13)7-8)11(14)12(15)17-4-2/h7,9H,3-6H2,1-2H3.
What are the key properties of ethyl 2-(4-ethoxy-2-oxocyclohex-3-en-1-yl)-2-oxoacetate?
ethyl 2-(4-ethoxy-2-oxocyclohex-3-en-1-yl)-2-oxoacetate has a molecular weight of 240.25 g/mol, XLogP of 1.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-ethoxy-2-oxocyclohex-3-en-1-yl)-2-oxoacetate is sourced from PubChem (CID 58559291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).