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

C13H16O4 — CID 117201292

IUPAC3-(5-hydroxy-2,3-dihydro-1-benzofuran-2-yl)-2,2-dimethylpropanoic acid
SMILESCC(C)(CC1Cc2cc(O)ccc2O1)C(=O)O
InChIInChI=1S/C13H16O4/c1-13(2,12(15)16)7-10-6-8-5-9(14)3-4-11(8)17-10/h3-5,10,14H,6-7H2,1-2H3,(H,15,16)
InChIKeyYXIGBIFSFALXGK-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.20
Rot. Bonds3

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

3-(5-hydroxy-2,3-dihydro-1-benzofuran-2-yl)-2,2-dimethylpropanoic acid (PubChem CID 117201292) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-(5-hydroxy-2,3-dihydro-1-benzofuran-2-yl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(5-hydroxy-2,3-dihydro-1-benzofuran-2-yl)-2,2-dimethylpropanoic acid
PubChem CID117201292
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name3-(5-hydroxy-2,3-dihydro-1-benzofuran-2-yl)-2,2-dimethylpropanoic acid
SMILESCC(C)(CC1Cc2cc(O)ccc2O1)C(=O)O
InChIInChI=1S/C13H16O4/c1-13(2,12(15)16)7-10-6-8-5-9(14)3-4-11(8)17-10/h3-5,10,14H,6-7H2,1-2H3,(H,15,16)
InChIKeyYXIGBIFSFALXGK-UHFFFAOYSA-N
XLogP2.20
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 ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]-2-methylpropanoic acid
CID 66361597
2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl-ethylamino]-2-methylpropanoic acid
CID 66361404
2-[[2-hydroxyethyl(propyl)amino]methyl]-2,3-dihydro-1-benzofuran-5-ol
CID 67895461
2-methyl-1-[5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]propan-2-ol
CID 117200556
2-(6-hydroxy-3,4-dihydro-2H-chromen-3-yl)propanoic acid
CID 105478918
3-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)propanoic acid
CID 66360253
2-ethyl-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylamino]butanoic acid
CID 79803697
2-methyl-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]but-3-en-1-ol
CID 102641833
2-methyl-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentan-1-ol
CID 66393326
2-(aminomethyl)-2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-methylbutanoic acid
CID 106488473
2-methyl-3-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)propanoic acid
CID 66360254
2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl-propan-2-ylamino]acetic acid
CID 66362741

Frequently Asked Questions

What is the IUPAC name of 3-(5-hydroxy-2,3-dihydro-1-benzofuran-2-yl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(5-hydroxy-2,3-dihydro-1-benzofuran-2-yl)-2,2-dimethylpropanoic acid (CID 117201292) is 3-(5-hydroxy-2,3-dihydro-1-benzofuran-2-yl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(5-hydroxy-2,3-dihydro-1-benzofuran-2-yl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(5-hydroxy-2,3-dihydro-1-benzofuran-2-yl)-2,2-dimethylpropanoic acid is CC(C)(CC1Cc2cc(O)ccc2O1)C(=O)O.
What is the InChIKey of 3-(5-hydroxy-2,3-dihydro-1-benzofuran-2-yl)-2,2-dimethylpropanoic acid?
The InChIKey is YXIGBIFSFALXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-13(2,12(15)16)7-10-6-8-5-9(14)3-4-11(8)17-10/h3-5,10,14H,6-7H2,1-2H3,(H,15,16).
What are the key properties of 3-(5-hydroxy-2,3-dihydro-1-benzofuran-2-yl)-2,2-dimethylpropanoic acid?
3-(5-hydroxy-2,3-dihydro-1-benzofuran-2-yl)-2,2-dimethylpropanoic acid has a molecular weight of 236.27 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-hydroxy-2,3-dihydro-1-benzofuran-2-yl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117201292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).