diethyl 4-methoxy-1-methyl-5-oxocyclopent-3-ene-1,3-dicarboxylate

C13H18O6 — CID 21455125

IUPACdiethyl 4-methoxy-1-methyl-5-oxocyclopent-3-ene-1,3-dicarboxylate
SMILESCCOC(=O)C1=C(OC)C(=O)C(C)(C(=O)OCC)C1
InChIInChI=1S/C13H18O6/c1-5-18-11(15)8-7-13(3,12(16)19-6-2)10(14)9(8)17-4/h5-7H2,1-4H3
InChIKeyCTJCBQSPTUBEAE-UHFFFAOYSA-N
MW270.28 g/mol
LogP0.99
Rot. Bonds5

About diethyl 4-methoxy-1-methyl-5-oxocyclopent-3-ene-1,3-dicarboxylate

diethyl 4-methoxy-1-methyl-5-oxocyclopent-3-ene-1,3-dicarboxylate (PubChem CID 21455125) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is diethyl 4-methoxy-1-methyl-5-oxocyclopent-3-ene-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-methoxy-1-methyl-5-oxocyclopent-3-ene-1,3-dicarboxylate
PubChem CID21455125
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Namediethyl 4-methoxy-1-methyl-5-oxocyclopent-3-ene-1,3-dicarboxylate
SMILESCCOC(=O)C1=C(OC)C(=O)C(C)(C(=O)OCC)C1
InChIInChI=1S/C13H18O6/c1-5-18-11(15)8-7-13(3,12(16)19-6-2)10(14)9(8)17-4/h5-7H2,1-4H3
InChIKeyCTJCBQSPTUBEAE-UHFFFAOYSA-N
XLogP0.99
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 diethyl 4-methoxy-1-methyl-5-oxocyclopent-3-ene-1,3-dicarboxylate?
The IUPAC name of diethyl 4-methoxy-1-methyl-5-oxocyclopent-3-ene-1,3-dicarboxylate (CID 21455125) is diethyl 4-methoxy-1-methyl-5-oxocyclopent-3-ene-1,3-dicarboxylate.
What is the SMILES notation for diethyl 4-methoxy-1-methyl-5-oxocyclopent-3-ene-1,3-dicarboxylate?
The canonical SMILES for diethyl 4-methoxy-1-methyl-5-oxocyclopent-3-ene-1,3-dicarboxylate is CCOC(=O)C1=C(OC)C(=O)C(C)(C(=O)OCC)C1.
What is the InChIKey of diethyl 4-methoxy-1-methyl-5-oxocyclopent-3-ene-1,3-dicarboxylate?
The InChIKey is CTJCBQSPTUBEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O6/c1-5-18-11(15)8-7-13(3,12(16)19-6-2)10(14)9(8)17-4/h5-7H2,1-4H3.
What are the key properties of diethyl 4-methoxy-1-methyl-5-oxocyclopent-3-ene-1,3-dicarboxylate?
diethyl 4-methoxy-1-methyl-5-oxocyclopent-3-ene-1,3-dicarboxylate has a molecular weight of 270.28 g/mol, XLogP of 0.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-methoxy-1-methyl-5-oxocyclopent-3-ene-1,3-dicarboxylate is sourced from PubChem (CID 21455125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).