3-methylcyclopentane-1,2,4-trione

C6H6O3 — CID 20594

IUPAC3-methylcyclopentane-1,2,4-trione
SMILESCC1C(=O)CC(=O)C1=O
InChIInChI=1S/C6H6O3/c1-3-4(7)2-5(8)6(3)9/h3H,2H2,1H3
InChIKeyFUWXZDKUAHOVLL-UHFFFAOYSA-N
MW126.11 g/mol
LogP-0.27
Rot. Bonds

About 3-methylcyclopentane-1,2,4-trione

3-methylcyclopentane-1,2,4-trione (PubChem CID 20594) has the molecular formula C6H6O3 and a molecular weight of 126.11 g/mol. Its IUPAC name is 3-methylcyclopentane-1,2,4-trione.

Molecular Properties

Compound Name3-methylcyclopentane-1,2,4-trione
PubChem CID20594
Molecular FormulaC6H6O3
Molecular Weight126.11 g/mol
Exact Mass126.03
IUPAC Name3-methylcyclopentane-1,2,4-trione
SMILESCC1C(=O)CC(=O)C1=O
InChIInChI=1S/C6H6O3/c1-3-4(7)2-5(8)6(3)9/h3H,2H2,1H3
InChIKeyFUWXZDKUAHOVLL-UHFFFAOYSA-N
XLogP-0.27
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.11
LogP ≤ 5-0.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-methylcyclopentane-1,2,4-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 3-methylcyclopentane-1,2,4-trione?
The IUPAC name of 3-methylcyclopentane-1,2,4-trione (CID 20594) is 3-methylcyclopentane-1,2,4-trione.
What is the SMILES notation for 3-methylcyclopentane-1,2,4-trione?
The canonical SMILES for 3-methylcyclopentane-1,2,4-trione is CC1C(=O)CC(=O)C1=O.
What is the InChIKey of 3-methylcyclopentane-1,2,4-trione?
The InChIKey is FUWXZDKUAHOVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O3/c1-3-4(7)2-5(8)6(3)9/h3H,2H2,1H3.
What are the key properties of 3-methylcyclopentane-1,2,4-trione?
3-methylcyclopentane-1,2,4-trione has a molecular weight of 126.11 g/mol, XLogP of -0.27, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylcyclopentane-1,2,4-trione is sourced from PubChem (CID 20594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).