5-methyl-1,3-dioxo-6,7-dihydro-5H-2-benzofuran-4,4-dicarboxylic acid

C11H10O7 — CID 54433235

IUPAC5-methyl-1,3-dioxo-6,7-dihydro-5H-2-benzofuran-4,4-dicarboxylic acid
SMILESCC1CCC2=C(C(=O)OC2=O)C1(C(=O)O)C(=O)O
InChIInChI=1S/C11H10O7/c1-4-2-3-5-6(8(13)18-7(5)12)11(4,9(14)15)10(16)17/h4H,2-3H2,1H3,(H,14,15)(H,16,17)
InChIKeyWIYWGAZLIYZXOH-UHFFFAOYSA-N
MW254.19 g/mol
LogP-0.05
Rot. Bonds2

About 5-methyl-1,3-dioxo-6,7-dihydro-5H-2-benzofuran-4,4-dicarboxylic acid

5-methyl-1,3-dioxo-6,7-dihydro-5H-2-benzofuran-4,4-dicarboxylic acid (PubChem CID 54433235) has the molecular formula C11H10O7 and a molecular weight of 254.19 g/mol. Its IUPAC name is 5-methyl-1,3-dioxo-6,7-dihydro-5H-2-benzofuran-4,4-dicarboxylic acid.

Molecular Properties

Compound Name5-methyl-1,3-dioxo-6,7-dihydro-5H-2-benzofuran-4,4-dicarboxylic acid
PubChem CID54433235
Molecular FormulaC11H10O7
Molecular Weight254.19 g/mol
Exact Mass254.04
IUPAC Name5-methyl-1,3-dioxo-6,7-dihydro-5H-2-benzofuran-4,4-dicarboxylic acid
SMILESCC1CCC2=C(C(=O)OC2=O)C1(C(=O)O)C(=O)O
InChIInChI=1S/C11H10O7/c1-4-2-3-5-6(8(13)18-7(5)12)11(4,9(14)15)10(16)17/h4H,2-3H2,1H3,(H,14,15)(H,16,17)
InChIKeyWIYWGAZLIYZXOH-UHFFFAOYSA-N
XLogP-0.05
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.19
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 5-methyl-1,3-dioxo-6,7-dihydro-5H-2-benzofuran-4,4-dicarboxylic acid?
The IUPAC name of 5-methyl-1,3-dioxo-6,7-dihydro-5H-2-benzofuran-4,4-dicarboxylic acid (CID 54433235) is 5-methyl-1,3-dioxo-6,7-dihydro-5H-2-benzofuran-4,4-dicarboxylic acid.
What is the SMILES notation for 5-methyl-1,3-dioxo-6,7-dihydro-5H-2-benzofuran-4,4-dicarboxylic acid?
The canonical SMILES for 5-methyl-1,3-dioxo-6,7-dihydro-5H-2-benzofuran-4,4-dicarboxylic acid is CC1CCC2=C(C(=O)OC2=O)C1(C(=O)O)C(=O)O.
What is the InChIKey of 5-methyl-1,3-dioxo-6,7-dihydro-5H-2-benzofuran-4,4-dicarboxylic acid?
The InChIKey is WIYWGAZLIYZXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O7/c1-4-2-3-5-6(8(13)18-7(5)12)11(4,9(14)15)10(16)17/h4H,2-3H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 5-methyl-1,3-dioxo-6,7-dihydro-5H-2-benzofuran-4,4-dicarboxylic acid?
5-methyl-1,3-dioxo-6,7-dihydro-5H-2-benzofuran-4,4-dicarboxylic acid has a molecular weight of 254.19 g/mol, XLogP of -0.05, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1,3-dioxo-6,7-dihydro-5H-2-benzofuran-4,4-dicarboxylic acid is sourced from PubChem (CID 54433235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).