4,5,6,7-tetramethyl-2-benzofuran-1,3-dione

C12H12O3 — CID 11074484

IUPAC4,5,6,7-tetramethyl-2-benzofuran-1,3-dione
SMILESCc1c(C)c(C)c2c(c1C)C(=O)OC2=O
InChIInChI=1S/C12H12O3/c1-5-6(2)8(4)10-9(7(5)3)11(13)15-12(10)14/h1-4H3
InChIKeyUWDJMMDMYWHALD-UHFFFAOYSA-N
MW204.22 g/mol
LogP2.23
Rot. Bonds

About 4,5,6,7-tetramethyl-2-benzofuran-1,3-dione

4,5,6,7-tetramethyl-2-benzofuran-1,3-dione (PubChem CID 11074484) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is 4,5,6,7-tetramethyl-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name4,5,6,7-tetramethyl-2-benzofuran-1,3-dione
PubChem CID11074484
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name4,5,6,7-tetramethyl-2-benzofuran-1,3-dione
SMILESCc1c(C)c(C)c2c(c1C)C(=O)OC2=O
InChIInChI=1S/C12H12O3/c1-5-6(2)8(4)10-9(7(5)3)11(13)15-12(10)14/h1-4H3
InChIKeyUWDJMMDMYWHALD-UHFFFAOYSA-N
XLogP2.23
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 ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetramethyl-2-benzofuran-1,3-dione?
The IUPAC name of 4,5,6,7-tetramethyl-2-benzofuran-1,3-dione (CID 11074484) is 4,5,6,7-tetramethyl-2-benzofuran-1,3-dione.
What is the SMILES notation for 4,5,6,7-tetramethyl-2-benzofuran-1,3-dione?
The canonical SMILES for 4,5,6,7-tetramethyl-2-benzofuran-1,3-dione is Cc1c(C)c(C)c2c(c1C)C(=O)OC2=O.
What is the InChIKey of 4,5,6,7-tetramethyl-2-benzofuran-1,3-dione?
The InChIKey is UWDJMMDMYWHALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c1-5-6(2)8(4)10-9(7(5)3)11(13)15-12(10)14/h1-4H3.
What are the key properties of 4,5,6,7-tetramethyl-2-benzofuran-1,3-dione?
4,5,6,7-tetramethyl-2-benzofuran-1,3-dione has a molecular weight of 204.22 g/mol, XLogP of 2.23, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetramethyl-2-benzofuran-1,3-dione is sourced from PubChem (CID 11074484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).