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'}

Analyze 1-O-ethyl 3-O-methyl 2-methyl-5-oxocyclopentene-1,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2,4-dimethyl-6-oxocyclohexene-1-carboxylate
CID 67159177
1-O-ethyl 4-O-methyl 5-oxocyclononane-1,4-dicarboxylate
CID 134924838
ethyl 2,4-dioxocyclohexane-1-carboxylate;methyl 2,4-dioxocyclohexane-1-carboxylate
CID 141245686
4-O-ethyl 2-O,3-O-dimethyl 5,6,7,8-tetrahydro-2H-chromene-2,3,4-tricarboxylate
CID 11151477
ethyl (2S)-5-oxopyrrolidine-2-carboxylate;methyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 159600459
ethyl 2-methyl-6-oxocyclohexene-1-carboxylate
CID 10726108
methyl (2Z)-2-(2-methoxycarbonylcyclopropylidene)cyclopropane-1-carboxylate
CID 177449597
ethyl 2-[(4-hydroxycyclohexyl)amino]-4-oxofuran-3-carboxylate
CID 86708360
ethyl (1R,2S,6R,7S)-3-methyl-5-oxotricyclo[5.2.1.02,6]dec-3-ene-4-carboxylate
CID 135069663
1-O,2-O-diethyl 4-O,5-O-dimethyl cyclohexa-1,4-diene-1,2,4,5-tetracarboxylate
CID 134086921
dimethyl (1R,3S,5R,7S)-2,6-dioxobicyclo[3.3.1]nonane-3,7-dicarboxylate
CID 721750
cis-diethyl (1S,2R)-4-oxocyclopentane-1,2-dicarboxylate
CID 26967535

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).