3-(6-hydroxy-1-benzofuran-2-yl)-2,2-dimethylpropanoic acid

C13H14O4 — CID 117196003

IUPAC3-(6-hydroxy-1-benzofuran-2-yl)-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1cc2ccc(O)cc2o1)C(=O)O
InChIInChI=1S/C13H14O4/c1-13(2,12(15)16)7-10-5-8-3-4-9(14)6-11(8)17-10/h3-6,14H,7H2,1-2H3,(H,15,16)
InChIKeyOVRXETMYOWXGDH-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.79
Rot. Bonds3

About 3-(6-hydroxy-1-benzofuran-2-yl)-2,2-dimethylpropanoic acid

3-(6-hydroxy-1-benzofuran-2-yl)-2,2-dimethylpropanoic acid (PubChem CID 117196003) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is 3-(6-hydroxy-1-benzofuran-2-yl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(6-hydroxy-1-benzofuran-2-yl)-2,2-dimethylpropanoic acid
PubChem CID117196003
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name3-(6-hydroxy-1-benzofuran-2-yl)-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1cc2ccc(O)cc2o1)C(=O)O
InChIInChI=1S/C13H14O4/c1-13(2,12(15)16)7-10-5-8-3-4-9(14)6-11(8)17-10/h3-6,14H,7H2,1-2H3,(H,15,16)
InChIKeyOVRXETMYOWXGDH-UHFFFAOYSA-N
XLogP2.79
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-3-[6-(trifluoromethyl)-1-benzofuran-2-yl]propanoic acid
CID 117195729
2,2-dimethyl-3-(5-methyl-1-benzofuran-2-yl)propanoic acid
CID 117195137
2-(7-hydroxy-2-oxochromen-3-yl)acetic acid
CID 22167456
bis(6-hydroxy-1-benzofuran-2-yl)methanone
CID 13393486
3-(6-hydroxy-1-propan-2-ylindol-2-yl)-2,2-dimethylpropanoic acid
CID 117196091
2-(1,1-difluoroethyl)-1-benzofuran-6-ol
CID 84668031
acetic acid;7-hydroxychromen-2-one
CID 88810969
3-(5-hydroxy-1H-indol-2-yl)-2,2-dimethylpropanoic acid
CID 117195358
2-hydroxy-2-(6-hydroxy-1-benzofuran-2-yl)acetic acid
CID 115072224
3-amino-7-hydroxychromen-2-one;ethane
CID 145140351
2-(azepan-1-ylmethyl)-1-benzofuran-6-ol
CID 117179274
3-(furan-2-yl)-2,2-dimethylpropanoic acid
CID 62997938

Frequently Asked Questions

What is the IUPAC name of 3-(6-hydroxy-1-benzofuran-2-yl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(6-hydroxy-1-benzofuran-2-yl)-2,2-dimethylpropanoic acid (CID 117196003) is 3-(6-hydroxy-1-benzofuran-2-yl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(6-hydroxy-1-benzofuran-2-yl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(6-hydroxy-1-benzofuran-2-yl)-2,2-dimethylpropanoic acid is CC(C)(Cc1cc2ccc(O)cc2o1)C(=O)O.
What is the InChIKey of 3-(6-hydroxy-1-benzofuran-2-yl)-2,2-dimethylpropanoic acid?
The InChIKey is OVRXETMYOWXGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-13(2,12(15)16)7-10-5-8-3-4-9(14)6-11(8)17-10/h3-6,14H,7H2,1-2H3,(H,15,16).
What are the key properties of 3-(6-hydroxy-1-benzofuran-2-yl)-2,2-dimethylpropanoic acid?
3-(6-hydroxy-1-benzofuran-2-yl)-2,2-dimethylpropanoic acid has a molecular weight of 234.25 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-hydroxy-1-benzofuran-2-yl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117196003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).