4-methoxy-5-methylcyclopent-4-ene-1,3-dione

C7H8O3 — CID 23571

IUPAC4-methoxy-5-methylcyclopent-4-ene-1,3-dione
SMILESCOC1=C(C)C(=O)CC1=O
InChIInChI=1S/C7H8O3/c1-4-5(8)3-6(9)7(4)10-2/h3H2,1-2H3
InChIKeyVHSDLZNCAMQPIG-UHFFFAOYSA-N
MW140.14 g/mol
LogP0.45
Rot. Bonds1

About 4-methoxy-5-methylcyclopent-4-ene-1,3-dione

4-methoxy-5-methylcyclopent-4-ene-1,3-dione (PubChem CID 23571) has the molecular formula C7H8O3 and a molecular weight of 140.14 g/mol. Its IUPAC name is 4-methoxy-5-methylcyclopent-4-ene-1,3-dione.

Molecular Properties

Compound Name4-methoxy-5-methylcyclopent-4-ene-1,3-dione
PubChem CID23571
Molecular FormulaC7H8O3
Molecular Weight140.14 g/mol
Exact Mass140.05
IUPAC Name4-methoxy-5-methylcyclopent-4-ene-1,3-dione
SMILESCOC1=C(C)C(=O)CC1=O
InChIInChI=1S/C7H8O3/c1-4-5(8)3-6(9)7(4)10-2/h3H2,1-2H3
InChIKeyVHSDLZNCAMQPIG-UHFFFAOYSA-N
XLogP0.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 4-methoxy-5-methylcyclopent-4-ene-1,3-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-5-methylcyclopent-4-ene-1,3-dione?
The IUPAC name of 4-methoxy-5-methylcyclopent-4-ene-1,3-dione (CID 23571) is 4-methoxy-5-methylcyclopent-4-ene-1,3-dione.
What is the SMILES notation for 4-methoxy-5-methylcyclopent-4-ene-1,3-dione?
The canonical SMILES for 4-methoxy-5-methylcyclopent-4-ene-1,3-dione is COC1=C(C)C(=O)CC1=O.
What is the InChIKey of 4-methoxy-5-methylcyclopent-4-ene-1,3-dione?
The InChIKey is VHSDLZNCAMQPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3/c1-4-5(8)3-6(9)7(4)10-2/h3H2,1-2H3.
What are the key properties of 4-methoxy-5-methylcyclopent-4-ene-1,3-dione?
4-methoxy-5-methylcyclopent-4-ene-1,3-dione has a molecular weight of 140.14 g/mol, XLogP of 0.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-5-methylcyclopent-4-ene-1,3-dione is sourced from PubChem (CID 23571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).