3-O-ethyl 1-O-methyl 4-methoxy-1-methyl-5-oxocyclopent-3-ene-1,3-dicarboxylate

C12H16O6 — CID 21455126

IUPAC3-O-ethyl 1-O-methyl 4-methoxy-1-methyl-5-oxocyclopent-3-ene-1,3-dicarboxylate
SMILESCCOC(=O)C1=C(OC)C(=O)C(C)(C(=O)OC)C1
InChIInChI=1S/C12H16O6/c1-5-18-10(14)7-6-12(2,11(15)17-4)9(13)8(7)16-3/h5-6H2,1-4H3
InChIKeyXSQVUIVDHXYJKG-UHFFFAOYSA-N
MW256.25 g/mol
LogP0.60
Rot. Bonds4

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

3-O-ethyl 1-O-methyl 4-methoxy-1-methyl-5-oxocyclopent-3-ene-1,3-dicarboxylate (PubChem CID 21455126) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is 3-O-ethyl 1-O-methyl 4-methoxy-1-methyl-5-oxocyclopent-3-ene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 1-O-methyl 4-methoxy-1-methyl-5-oxocyclopent-3-ene-1,3-dicarboxylate
PubChem CID21455126
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Name3-O-ethyl 1-O-methyl 4-methoxy-1-methyl-5-oxocyclopent-3-ene-1,3-dicarboxylate
SMILESCCOC(=O)C1=C(OC)C(=O)C(C)(C(=O)OC)C1
InChIInChI=1S/C12H16O6/c1-5-18-10(14)7-6-12(2,11(15)17-4)9(13)8(7)16-3/h5-6H2,1-4H3
InChIKeyXSQVUIVDHXYJKG-UHFFFAOYSA-N
XLogP0.60
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 50.60
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 3-O-ethyl 1-O-methyl 4-methoxy-1-methyl-5-oxocyclopent-3-ene-1,3-dicarboxylate?
The IUPAC name of 3-O-ethyl 1-O-methyl 4-methoxy-1-methyl-5-oxocyclopent-3-ene-1,3-dicarboxylate (CID 21455126) is 3-O-ethyl 1-O-methyl 4-methoxy-1-methyl-5-oxocyclopent-3-ene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 1-O-methyl 4-methoxy-1-methyl-5-oxocyclopent-3-ene-1,3-dicarboxylate?
The canonical SMILES for 3-O-ethyl 1-O-methyl 4-methoxy-1-methyl-5-oxocyclopent-3-ene-1,3-dicarboxylate is CCOC(=O)C1=C(OC)C(=O)C(C)(C(=O)OC)C1.
What is the InChIKey of 3-O-ethyl 1-O-methyl 4-methoxy-1-methyl-5-oxocyclopent-3-ene-1,3-dicarboxylate?
The InChIKey is XSQVUIVDHXYJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O6/c1-5-18-10(14)7-6-12(2,11(15)17-4)9(13)8(7)16-3/h5-6H2,1-4H3.
What are the key properties of 3-O-ethyl 1-O-methyl 4-methoxy-1-methyl-5-oxocyclopent-3-ene-1,3-dicarboxylate?
3-O-ethyl 1-O-methyl 4-methoxy-1-methyl-5-oxocyclopent-3-ene-1,3-dicarboxylate has a molecular weight of 256.25 g/mol, XLogP of 0.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 1-O-methyl 4-methoxy-1-methyl-5-oxocyclopent-3-ene-1,3-dicarboxylate is sourced from PubChem (CID 21455126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).