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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Related Compounds

6,6-dimethylbenzo[c]chromene-9-carboxylic acid
CID 90880193
2,2-dimethyl-5-oxo-3H-1,4-benzodioxepine-7-carboxylic acid
CID 156689031
4-(2-hydroxyphenyl)-2,2-dimethylchromene-6-carboxylic acid
CID 58406905
4-oxospiro[3H-chromene-2,4'-piperidine]-1',6-dicarboxylic acid
CID 66782544
2,2-dimethyl-4-(2,3,4-trifluorophenyl)chromene-6-carboxylic acid
CID 58407323
4-oxo-1'-propan-2-ylspiro[3H-chromene-2,4'-piperidine]-6-carboxylic acid
CID 69076469
2,2-dimethyl-4-(2-methylpropyl)-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 82057888
6-acetyl-2-(hydroxymethyl)-2-methyl-3H-chromen-4-one
CID 102064909
(2R)-6-acetyl-2-(hydroxymethyl)-2-methyl-3H-chromen-4-one
CID 162851495
4-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]-3-hydroxybenzoic acid
CID 108744223
5-propanoylspiro[1-benzofuran-2,1'-cyclopropane]-3-one
CID 12926044
1,1,3,3-tetramethyl-2-benzofuran-5-carboxylic acid
CID 15439040

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).