3,3-dimethyl-2H-1-benzofuran-4-carboxylic acid

C11H12O3 — CID 154339711

IUPAC3,3-dimethyl-2H-1-benzofuran-4-carboxylic acid
SMILESCC1(C)COc2cccc(C(=O)O)c21
InChIInChI=1S/C11H12O3/c1-11(2)6-14-8-5-3-4-7(9(8)11)10(12)13/h3-5H,6H2,1-2H3,(H,12,13)
InChIKeyNSHCLJAHSCTITB-UHFFFAOYSA-N
MW192.21 g/mol
LogP2.05
Rot. Bonds1

About 3,3-dimethyl-2H-1-benzofuran-4-carboxylic acid

3,3-dimethyl-2H-1-benzofuran-4-carboxylic acid (PubChem CID 154339711) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is 3,3-dimethyl-2H-1-benzofuran-4-carboxylic acid.

Molecular Properties

Compound Name3,3-dimethyl-2H-1-benzofuran-4-carboxylic acid
PubChem CID154339711
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name3,3-dimethyl-2H-1-benzofuran-4-carboxylic acid
SMILESCC1(C)COc2cccc(C(=O)O)c21
InChIInChI=1S/C11H12O3/c1-11(2)6-14-8-5-3-4-7(9(8)11)10(12)13/h3-5H,6H2,1-2H3,(H,12,13)
InChIKeyNSHCLJAHSCTITB-UHFFFAOYSA-N
XLogP2.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2H-1-benzofuran-4-carboxylic acid?
The IUPAC name of 3,3-dimethyl-2H-1-benzofuran-4-carboxylic acid (CID 154339711) is 3,3-dimethyl-2H-1-benzofuran-4-carboxylic acid.
What is the SMILES notation for 3,3-dimethyl-2H-1-benzofuran-4-carboxylic acid?
The canonical SMILES for 3,3-dimethyl-2H-1-benzofuran-4-carboxylic acid is CC1(C)COc2cccc(C(=O)O)c21.
What is the InChIKey of 3,3-dimethyl-2H-1-benzofuran-4-carboxylic acid?
The InChIKey is NSHCLJAHSCTITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3/c1-11(2)6-14-8-5-3-4-7(9(8)11)10(12)13/h3-5H,6H2,1-2H3,(H,12,13).
What are the key properties of 3,3-dimethyl-2H-1-benzofuran-4-carboxylic acid?
3,3-dimethyl-2H-1-benzofuran-4-carboxylic acid has a molecular weight of 192.21 g/mol, XLogP of 2.05, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2H-1-benzofuran-4-carboxylic acid is sourced from PubChem (CID 154339711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).