3-(2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylpropanoic acid

C13H16O3 — CID 117314085

IUPAC3-(2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1cccc2c1OCC2)C(=O)O
InChIInChI=1S/C13H16O3/c1-13(2,12(14)15)8-10-5-3-4-9-6-7-16-11(9)10/h3-5H,6-8H2,1-2H3,(H,14,15)
InChIKeyTTWKMVAQOMTZCT-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.27
Rot. Bonds3

About 3-(2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylpropanoic acid

3-(2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylpropanoic acid (PubChem CID 117314085) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 3-(2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylpropanoic acid
PubChem CID117314085
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name3-(2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1cccc2c1OCC2)C(=O)O
InChIInChI=1S/C13H16O3/c1-13(2,12(14)15)8-10-5-3-4-9-6-7-16-11(9)10/h3-5H,6-8H2,1-2H3,(H,14,15)
InChIKeyTTWKMVAQOMTZCT-UHFFFAOYSA-N
XLogP2.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-5-yl)-2,2-dimethylpropanoic acid
CID 117344667
3-(2,2-dimethyl-3,4-dihydrochromen-8-yl)-2,2-dimethylpropanoic acid
CID 117410558
ethyl 2-(2,3-dihydro-1-benzofuran-7-yl)acetate
CID 114746699
4-(2,3-dihydro-1-benzofuran-7-yl)-4-methylpentan-2-one
CID 114746860
7-(isocyanatomethyl)-2,3-dihydro-1-benzofuran
CID 117277211
7-(3-chloro-4,4-dimethylpentyl)-2,3-dihydro-1-benzofuran
CID 114747050
2,3-dihydro-1-benzofuran-7-carboxylic acid;hydrochloride
CID 70040488
ethyl 5-(2,3-dihydro-1-benzofuran-7-yl)-4-oxopentanoate
CID 114746816
2-(2,3-dihydro-1-benzofuran-7-yl)-N'-hydroxyethanimidamide
CID 83878008
2-chloro-1-(2,3-dihydro-1-benzofuran-7-yl)ethanone
CID 25002538
2,2-dimethyl-3-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid
CID 117415131
2,2-dimethyl-3-(1-methyl-2-oxo-3H-indol-7-yl)propanoic acid
CID 117370249

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylpropanoic acid (CID 117314085) is 3-(2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylpropanoic acid is CC(C)(Cc1cccc2c1OCC2)C(=O)O.
What is the InChIKey of 3-(2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylpropanoic acid?
The InChIKey is TTWKMVAQOMTZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-13(2,12(14)15)8-10-5-3-4-9-6-7-16-11(9)10/h3-5H,6-8H2,1-2H3,(H,14,15).
What are the key properties of 3-(2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylpropanoic acid?
3-(2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylpropanoic acid has a molecular weight of 220.27 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117314085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).