2,2-dimethyl-3-oxo-1-benzofuran-5-carboxylic acid

C11H10O4 — CID 14470651

IUPAC2,2-dimethyl-3-oxo-1-benzofuran-5-carboxylic acid
SMILESCC1(C)Oc2ccc(C(=O)O)cc2C1=O
InChIInChI=1S/C11H10O4/c1-11(2)9(12)7-5-6(10(13)14)3-4-8(7)15-11/h3-5H,1-2H3,(H,13,14)
InChIKeyZOKUYPATXXBCSI-UHFFFAOYSA-N
MW206.20 g/mol
LogP1.74
Rot. Bonds1

About 2,2-dimethyl-3-oxo-1-benzofuran-5-carboxylic acid

2,2-dimethyl-3-oxo-1-benzofuran-5-carboxylic acid (PubChem CID 14470651) has the molecular formula C11H10O4 and a molecular weight of 206.20 g/mol. Its IUPAC name is 2,2-dimethyl-3-oxo-1-benzofuran-5-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-oxo-1-benzofuran-5-carboxylic acid
PubChem CID14470651
Molecular FormulaC11H10O4
Molecular Weight206.20 g/mol
Exact Mass206.06
IUPAC Name2,2-dimethyl-3-oxo-1-benzofuran-5-carboxylic acid
SMILESCC1(C)Oc2ccc(C(=O)O)cc2C1=O
InChIInChI=1S/C11H10O4/c1-11(2)9(12)7-5-6(10(13)14)3-4-8(7)15-11/h3-5H,1-2H3,(H,13,14)
InChIKeyZOKUYPATXXBCSI-UHFFFAOYSA-N
XLogP1.74
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-oxo-1-benzofuran-5-carboxylic acid?
The IUPAC name of 2,2-dimethyl-3-oxo-1-benzofuran-5-carboxylic acid (CID 14470651) is 2,2-dimethyl-3-oxo-1-benzofuran-5-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-3-oxo-1-benzofuran-5-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-3-oxo-1-benzofuran-5-carboxylic acid is CC1(C)Oc2ccc(C(=O)O)cc2C1=O.
What is the InChIKey of 2,2-dimethyl-3-oxo-1-benzofuran-5-carboxylic acid?
The InChIKey is ZOKUYPATXXBCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O4/c1-11(2)9(12)7-5-6(10(13)14)3-4-8(7)15-11/h3-5H,1-2H3,(H,13,14).
What are the key properties of 2,2-dimethyl-3-oxo-1-benzofuran-5-carboxylic acid?
2,2-dimethyl-3-oxo-1-benzofuran-5-carboxylic acid has a molecular weight of 206.20 g/mol, XLogP of 1.74, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-oxo-1-benzofuran-5-carboxylic acid is sourced from PubChem (CID 14470651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).