1-O-ethyl 3-O-methyl 2-methyl-5-oxocyclopentene-1,3-dicarboxylate

C11H14O5 — CID 131858485

IUPAC1-O-ethyl 3-O-methyl 2-methyl-5-oxocyclopentene-1,3-dicarboxylate
SMILESCCOC(=O)C1=C(C)C(C(=O)OC)CC1=O
InChIInChI=1S/C11H14O5/c1-4-16-11(14)9-6(2)7(5-8(9)12)10(13)15-3/h7H,4-5H2,1-3H3
InChIKeySOZHHRLFVFLUHH-UHFFFAOYSA-N
MW226.23 g/mol
LogP0.63
Rot. Bonds3

About 1-O-ethyl 3-O-methyl 2-methyl-5-oxocyclopentene-1,3-dicarboxylate

1-O-ethyl 3-O-methyl 2-methyl-5-oxocyclopentene-1,3-dicarboxylate (PubChem CID 131858485) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is 1-O-ethyl 3-O-methyl 2-methyl-5-oxocyclopentene-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-ethyl 3-O-methyl 2-methyl-5-oxocyclopentene-1,3-dicarboxylate
PubChem CID131858485
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Name1-O-ethyl 3-O-methyl 2-methyl-5-oxocyclopentene-1,3-dicarboxylate
SMILESCCOC(=O)C1=C(C)C(C(=O)OC)CC1=O
InChIInChI=1S/C11H14O5/c1-4-16-11(14)9-6(2)7(5-8(9)12)10(13)15-3/h7H,4-5H2,1-3H3
InChIKeySOZHHRLFVFLUHH-UHFFFAOYSA-N
XLogP0.63
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-methyl 2-methyl-5-oxocyclopentene-1,3-dicarboxylate?
The IUPAC name of 1-O-ethyl 3-O-methyl 2-methyl-5-oxocyclopentene-1,3-dicarboxylate (CID 131858485) is 1-O-ethyl 3-O-methyl 2-methyl-5-oxocyclopentene-1,3-dicarboxylate.
What is the SMILES notation for 1-O-ethyl 3-O-methyl 2-methyl-5-oxocyclopentene-1,3-dicarboxylate?
The canonical SMILES for 1-O-ethyl 3-O-methyl 2-methyl-5-oxocyclopentene-1,3-dicarboxylate is CCOC(=O)C1=C(C)C(C(=O)OC)CC1=O.
What is the InChIKey of 1-O-ethyl 3-O-methyl 2-methyl-5-oxocyclopentene-1,3-dicarboxylate?
The InChIKey is SOZHHRLFVFLUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5/c1-4-16-11(14)9-6(2)7(5-8(9)12)10(13)15-3/h7H,4-5H2,1-3H3.
What are the key properties of 1-O-ethyl 3-O-methyl 2-methyl-5-oxocyclopentene-1,3-dicarboxylate?
1-O-ethyl 3-O-methyl 2-methyl-5-oxocyclopentene-1,3-dicarboxylate has a molecular weight of 226.23 g/mol, XLogP of 0.63, 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-methyl-5-oxocyclopentene-1,3-dicarboxylate is sourced from PubChem (CID 131858485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).