3-(6-hydroxy-1,3-dihydro-2-benzofuran-5-yl)-2,2-dimethylpropanoic acid

C13H16O4 — CID 117344665

IUPAC3-(6-hydroxy-1,3-dihydro-2-benzofuran-5-yl)-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1cc2c(cc1O)COC2)C(=O)O
InChIInChI=1S/C13H16O4/c1-13(2,12(15)16)5-8-3-9-6-17-7-10(9)4-11(8)14/h3-4,14H,5-7H2,1-2H3,(H,15,16)
InChIKeyOANKYKSEDIWMES-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.08
Rot. Bonds3

About 3-(6-hydroxy-1,3-dihydro-2-benzofuran-5-yl)-2,2-dimethylpropanoic acid

3-(6-hydroxy-1,3-dihydro-2-benzofuran-5-yl)-2,2-dimethylpropanoic acid (PubChem CID 117344665) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-(6-hydroxy-1,3-dihydro-2-benzofuran-5-yl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(6-hydroxy-1,3-dihydro-2-benzofuran-5-yl)-2,2-dimethylpropanoic acid
PubChem CID117344665
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name3-(6-hydroxy-1,3-dihydro-2-benzofuran-5-yl)-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1cc2c(cc1O)COC2)C(=O)O
InChIInChI=1S/C13H16O4/c1-13(2,12(15)16)5-8-3-9-6-17-7-10(9)4-11(8)14/h3-4,14H,5-7H2,1-2H3,(H,15,16)
InChIKeyOANKYKSEDIWMES-UHFFFAOYSA-N
XLogP2.08
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2-dimethylpropanoic acid
CID 117419598
3-(5-fluoro-2-hydroxyphenyl)-2,2-dimethylpropanoic acid
CID 117302939
6-(hydroxymethyl)-1,3-dihydro-2-benzofuran-5-ol
CID 84652311
3-(6-ethyl-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid
CID 117379075
3-(5-chloro-2-fluoro-4-hydroxyphenyl)-2,2-dimethylpropanoic acid
CID 117369120
2,2-dimethyl-3-(6-methyl-1,3-benzodioxol-4-yl)propanoic acid
CID 117344660
4-amino-4-(1,3-dihydro-2-benzofuran-5-yl)-2,2-dimethylbutanoic acid
CID 65297326
3-[3-hydroxy-4-(hydroxymethyl)phenyl]-2,2-dimethylpropanoic acid
CID 117321762
3-(3-fluoro-2-hydroxy-5-methylphenyl)-2,2-dimethylpropanoic acid
CID 117325436
2,2-dimethyl-3-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
CID 117453858
3-(5-bromo-2-methyl-2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylpropanoic acid
CID 117498259
3-(5-chloro-2-methyl-2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylpropanoic acid
CID 117425281

Frequently Asked Questions

What is the IUPAC name of 3-(6-hydroxy-1,3-dihydro-2-benzofuran-5-yl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(6-hydroxy-1,3-dihydro-2-benzofuran-5-yl)-2,2-dimethylpropanoic acid (CID 117344665) is 3-(6-hydroxy-1,3-dihydro-2-benzofuran-5-yl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(6-hydroxy-1,3-dihydro-2-benzofuran-5-yl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(6-hydroxy-1,3-dihydro-2-benzofuran-5-yl)-2,2-dimethylpropanoic acid is CC(C)(Cc1cc2c(cc1O)COC2)C(=O)O.
What is the InChIKey of 3-(6-hydroxy-1,3-dihydro-2-benzofuran-5-yl)-2,2-dimethylpropanoic acid?
The InChIKey is OANKYKSEDIWMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-13(2,12(15)16)5-8-3-9-6-17-7-10(9)4-11(8)14/h3-4,14H,5-7H2,1-2H3,(H,15,16).
What are the key properties of 3-(6-hydroxy-1,3-dihydro-2-benzofuran-5-yl)-2,2-dimethylpropanoic acid?
3-(6-hydroxy-1,3-dihydro-2-benzofuran-5-yl)-2,2-dimethylpropanoic acid has a molecular weight of 236.27 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-hydroxy-1,3-dihydro-2-benzofuran-5-yl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117344665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).