1-O-ethyl 3-O-methyl 2,3-dimethyl-4-oxocyclopentene-1,3-dicarboxylate

C12H16O5 — CID 24974752

IUPAC1-O-ethyl 3-O-methyl 2,3-dimethyl-4-oxocyclopentene-1,3-dicarboxylate
SMILESCCOC(=O)C1=C(C)C(C)(C(=O)OC)C(=O)C1
InChIInChI=1S/C12H16O5/c1-5-17-10(14)8-6-9(13)12(3,7(8)2)11(15)16-4/h5-6H2,1-4H3
InChIKeyMWYJCJNIBGRKKG-UHFFFAOYSA-N
MW240.25 g/mol
LogP1.02
Rot. Bonds3

About 1-O-ethyl 3-O-methyl 2,3-dimethyl-4-oxocyclopentene-1,3-dicarboxylate

1-O-ethyl 3-O-methyl 2,3-dimethyl-4-oxocyclopentene-1,3-dicarboxylate (PubChem CID 24974752) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is 1-O-ethyl 3-O-methyl 2,3-dimethyl-4-oxocyclopentene-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-ethyl 3-O-methyl 2,3-dimethyl-4-oxocyclopentene-1,3-dicarboxylate
PubChem CID24974752
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name1-O-ethyl 3-O-methyl 2,3-dimethyl-4-oxocyclopentene-1,3-dicarboxylate
SMILESCCOC(=O)C1=C(C)C(C)(C(=O)OC)C(=O)C1
InChIInChI=1S/C12H16O5/c1-5-17-10(14)8-6-9(13)12(3,7(8)2)11(15)16-4/h5-6H2,1-4H3
InChIKeyMWYJCJNIBGRKKG-UHFFFAOYSA-N
XLogP1.02
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-methyl 2,3-dimethyl-4-oxocyclopentene-1,3-dicarboxylate?
The IUPAC name of 1-O-ethyl 3-O-methyl 2,3-dimethyl-4-oxocyclopentene-1,3-dicarboxylate (CID 24974752) is 1-O-ethyl 3-O-methyl 2,3-dimethyl-4-oxocyclopentene-1,3-dicarboxylate.
What is the SMILES notation for 1-O-ethyl 3-O-methyl 2,3-dimethyl-4-oxocyclopentene-1,3-dicarboxylate?
The canonical SMILES for 1-O-ethyl 3-O-methyl 2,3-dimethyl-4-oxocyclopentene-1,3-dicarboxylate is CCOC(=O)C1=C(C)C(C)(C(=O)OC)C(=O)C1.
What is the InChIKey of 1-O-ethyl 3-O-methyl 2,3-dimethyl-4-oxocyclopentene-1,3-dicarboxylate?
The InChIKey is MWYJCJNIBGRKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5/c1-5-17-10(14)8-6-9(13)12(3,7(8)2)11(15)16-4/h5-6H2,1-4H3.
What are the key properties of 1-O-ethyl 3-O-methyl 2,3-dimethyl-4-oxocyclopentene-1,3-dicarboxylate?
1-O-ethyl 3-O-methyl 2,3-dimethyl-4-oxocyclopentene-1,3-dicarboxylate has a molecular weight of 240.25 g/mol, XLogP of 1.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-methyl 2,3-dimethyl-4-oxocyclopentene-1,3-dicarboxylate is sourced from PubChem (CID 24974752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).