3-(2,2-dimethyl-3H-1-benzofuran-6-yl)propanoic acid

C13H16O3 — CID 82392727

IUPAC3-(2,2-dimethyl-3H-1-benzofuran-6-yl)propanoic acid
SMILESCC1(C)Cc2ccc(CCC(=O)O)cc2O1
InChIInChI=1S/C13H16O3/c1-13(2)8-10-5-3-9(4-6-12(14)15)7-11(10)16-13/h3,5,7H,4,6,8H2,1-2H3,(H,14,15)
InChIKeyNRDWGWBTQAOSSK-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.42
Rot. Bonds3

About 3-(2,2-dimethyl-3H-1-benzofuran-6-yl)propanoic acid

3-(2,2-dimethyl-3H-1-benzofuran-6-yl)propanoic acid (PubChem CID 82392727) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 3-(2,2-dimethyl-3H-1-benzofuran-6-yl)propanoic acid.

Molecular Properties

Compound Name3-(2,2-dimethyl-3H-1-benzofuran-6-yl)propanoic acid
PubChem CID82392727
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name3-(2,2-dimethyl-3H-1-benzofuran-6-yl)propanoic acid
SMILESCC1(C)Cc2ccc(CCC(=O)O)cc2O1
InChIInChI=1S/C13H16O3/c1-13(2)8-10-5-3-9(4-6-12(14)15)7-11(10)16-13/h3,5,7H,4,6,8H2,1-2H3,(H,14,15)
InChIKeyNRDWGWBTQAOSSK-UHFFFAOYSA-N
XLogP2.42
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 ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(2,2-dimethyl-3H-1-benzofuran-6-yl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethyl-3H-1-benzofuran-6-yl)propanoic acid?
The IUPAC name of 3-(2,2-dimethyl-3H-1-benzofuran-6-yl)propanoic acid (CID 82392727) is 3-(2,2-dimethyl-3H-1-benzofuran-6-yl)propanoic acid.
What is the SMILES notation for 3-(2,2-dimethyl-3H-1-benzofuran-6-yl)propanoic acid?
The canonical SMILES for 3-(2,2-dimethyl-3H-1-benzofuran-6-yl)propanoic acid is CC1(C)Cc2ccc(CCC(=O)O)cc2O1.
What is the InChIKey of 3-(2,2-dimethyl-3H-1-benzofuran-6-yl)propanoic acid?
The InChIKey is NRDWGWBTQAOSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-13(2)8-10-5-3-9(4-6-12(14)15)7-11(10)16-13/h3,5,7H,4,6,8H2,1-2H3,(H,14,15).
What are the key properties of 3-(2,2-dimethyl-3H-1-benzofuran-6-yl)propanoic acid?
3-(2,2-dimethyl-3H-1-benzofuran-6-yl)propanoic acid has a molecular weight of 220.27 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyl-3H-1-benzofuran-6-yl)propanoic acid is sourced from PubChem (CID 82392727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).