4-methoxy-4-oxobutanoic acid;pyrrolidine-2,5-dione

C9H13NO6 — CID 70093227

IUPAC4-methoxy-4-oxobutanoic acid;pyrrolidine-2,5-dione
SMILESCOC(=O)CCC(=O)O.O=C1CCC(=O)N1
InChIInChI=1S/C5H8O4.C4H5NO2/c1-9-5(8)3-2-4(6)7;6-3-1-2-4(7)5-3/h2-3H2,1H3,(H,6,7);1-2H2,(H,5,6,7)
InChIKeyLEVGCWNGVPTGKU-UHFFFAOYSA-N
MW231.20 g/mol
LogP-0.55
Rot. Bonds3

About 4-methoxy-4-oxobutanoic acid;pyrrolidine-2,5-dione

4-methoxy-4-oxobutanoic acid;pyrrolidine-2,5-dione (PubChem CID 70093227) has the molecular formula C9H13NO6 and a molecular weight of 231.20 g/mol. Its IUPAC name is 4-methoxy-4-oxobutanoic acid;pyrrolidine-2,5-dione.

Molecular Properties

Compound Name4-methoxy-4-oxobutanoic acid;pyrrolidine-2,5-dione
PubChem CID70093227
Molecular FormulaC9H13NO6
Molecular Weight231.20 g/mol
Exact Mass231.07
IUPAC Name4-methoxy-4-oxobutanoic acid;pyrrolidine-2,5-dione
SMILESCOC(=O)CCC(=O)O.O=C1CCC(=O)N1
InChIInChI=1S/C5H8O4.C4H5NO2/c1-9-5(8)3-2-4(6)7;6-3-1-2-4(7)5-3/h2-3H2,1H3,(H,6,7);1-2H2,(H,5,6,7)
InChIKeyLEVGCWNGVPTGKU-UHFFFAOYSA-N
XLogP-0.55
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.20
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-methoxy-4-oxobutanoic acid;pyrrolidine-2,5-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-4-oxobutanoic acid;pyrrolidine-2,5-dione?
The IUPAC name of 4-methoxy-4-oxobutanoic acid;pyrrolidine-2,5-dione (CID 70093227) is 4-methoxy-4-oxobutanoic acid;pyrrolidine-2,5-dione.
What is the SMILES notation for 4-methoxy-4-oxobutanoic acid;pyrrolidine-2,5-dione?
The canonical SMILES for 4-methoxy-4-oxobutanoic acid;pyrrolidine-2,5-dione is COC(=O)CCC(=O)O.O=C1CCC(=O)N1.
What is the InChIKey of 4-methoxy-4-oxobutanoic acid;pyrrolidine-2,5-dione?
The InChIKey is LEVGCWNGVPTGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O4.C4H5NO2/c1-9-5(8)3-2-4(6)7;6-3-1-2-4(7)5-3/h2-3H2,1H3,(H,6,7);1-2H2,(H,5,6,7).
What are the key properties of 4-methoxy-4-oxobutanoic acid;pyrrolidine-2,5-dione?
4-methoxy-4-oxobutanoic acid;pyrrolidine-2,5-dione has a molecular weight of 231.20 g/mol, XLogP of -0.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-4-oxobutanoic acid;pyrrolidine-2,5-dione is sourced from PubChem (CID 70093227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).