5-(2-methylpropanoyl)oxolane-2,3,4-trione

C8H8O5 — CID 118299368

IUPAC5-(2-methylpropanoyl)oxolane-2,3,4-trione
SMILESCC(C)C(=O)C1OC(=O)C(=O)C1=O
InChIInChI=1S/C8H8O5/c1-3(2)4(9)7-5(10)6(11)8(12)13-7/h3,7H,1-2H3
InChIKeyHAPDOTZZDMPXHP-UHFFFAOYSA-N
MW184.15 g/mol
LogP-0.72
Rot. Bonds2

About 5-(2-methylpropanoyl)oxolane-2,3,4-trione

5-(2-methylpropanoyl)oxolane-2,3,4-trione (PubChem CID 118299368) has the molecular formula C8H8O5 and a molecular weight of 184.15 g/mol. Its IUPAC name is 5-(2-methylpropanoyl)oxolane-2,3,4-trione.

Molecular Properties

Compound Name5-(2-methylpropanoyl)oxolane-2,3,4-trione
PubChem CID118299368
Molecular FormulaC8H8O5
Molecular Weight184.15 g/mol
Exact Mass184.04
IUPAC Name5-(2-methylpropanoyl)oxolane-2,3,4-trione
SMILESCC(C)C(=O)C1OC(=O)C(=O)C1=O
InChIInChI=1S/C8H8O5/c1-3(2)4(9)7-5(10)6(11)8(12)13-7/h3,7H,1-2H3
InChIKeyHAPDOTZZDMPXHP-UHFFFAOYSA-N
XLogP-0.72
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.15
LogP ≤ 5-0.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 5-(2-methylpropanoyl)oxolane-2,3,4-trione 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 5-(2-methylpropanoyl)oxolane-2,3,4-trione?
The IUPAC name of 5-(2-methylpropanoyl)oxolane-2,3,4-trione (CID 118299368) is 5-(2-methylpropanoyl)oxolane-2,3,4-trione.
What is the SMILES notation for 5-(2-methylpropanoyl)oxolane-2,3,4-trione?
The canonical SMILES for 5-(2-methylpropanoyl)oxolane-2,3,4-trione is CC(C)C(=O)C1OC(=O)C(=O)C1=O.
What is the InChIKey of 5-(2-methylpropanoyl)oxolane-2,3,4-trione?
The InChIKey is HAPDOTZZDMPXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O5/c1-3(2)4(9)7-5(10)6(11)8(12)13-7/h3,7H,1-2H3.
What are the key properties of 5-(2-methylpropanoyl)oxolane-2,3,4-trione?
5-(2-methylpropanoyl)oxolane-2,3,4-trione has a molecular weight of 184.15 g/mol, XLogP of -0.72, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropanoyl)oxolane-2,3,4-trione is sourced from PubChem (CID 118299368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).