4-tert-butyl-2-benzofuran-1,3-dione

C12H12O3 — CID 54013272

IUPAC4-tert-butyl-2-benzofuran-1,3-dione
SMILESCC(C)(C)c1cccc2c1C(=O)OC2=O
InChIInChI=1S/C12H12O3/c1-12(2,3)8-6-4-5-7-9(8)11(14)15-10(7)13/h4-6H,1-3H3
InChIKeyKTWAXUVWNHARSQ-UHFFFAOYSA-N
MW204.22 g/mol
LogP2.29
Rot. Bonds

About 4-tert-butyl-2-benzofuran-1,3-dione

4-tert-butyl-2-benzofuran-1,3-dione (PubChem CID 54013272) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is 4-tert-butyl-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name4-tert-butyl-2-benzofuran-1,3-dione
PubChem CID54013272
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name4-tert-butyl-2-benzofuran-1,3-dione
SMILESCC(C)(C)c1cccc2c1C(=O)OC2=O
InChIInChI=1S/C12H12O3/c1-12(2,3)8-6-4-5-7-9(8)11(14)15-10(7)13/h4-6H,1-3H3
InChIKeyKTWAXUVWNHARSQ-UHFFFAOYSA-N
XLogP2.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-2-benzofuran-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-tert-butyl-2-benzofuran-1,3-dione?
The IUPAC name of 4-tert-butyl-2-benzofuran-1,3-dione (CID 54013272) is 4-tert-butyl-2-benzofuran-1,3-dione.
What is the SMILES notation for 4-tert-butyl-2-benzofuran-1,3-dione?
The canonical SMILES for 4-tert-butyl-2-benzofuran-1,3-dione is CC(C)(C)c1cccc2c1C(=O)OC2=O.
What is the InChIKey of 4-tert-butyl-2-benzofuran-1,3-dione?
The InChIKey is KTWAXUVWNHARSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c1-12(2,3)8-6-4-5-7-9(8)11(14)15-10(7)13/h4-6H,1-3H3.
What are the key properties of 4-tert-butyl-2-benzofuran-1,3-dione?
4-tert-butyl-2-benzofuran-1,3-dione has a molecular weight of 204.22 g/mol, XLogP of 2.29, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-benzofuran-1,3-dione is sourced from PubChem (CID 54013272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).