3,7-dimethyl-1-benzofuran-2-carboxylic acid

C11H10O3 — CID 3163284

IUPAC3,7-dimethyl-1-benzofuran-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2c(C)cccc12
InChIInChI=1S/C11H10O3/c1-6-4-3-5-8-7(2)10(11(12)13)14-9(6)8/h3-5H,1-2H3,(H,12,13)
InChIKeyKUEJSYJMMRPGTH-UHFFFAOYSA-N
MW190.20 g/mol
LogP2.75
Rot. Bonds1

About 3,7-dimethyl-1-benzofuran-2-carboxylic acid

3,7-dimethyl-1-benzofuran-2-carboxylic acid (PubChem CID 3163284) has the molecular formula C11H10O3 and a molecular weight of 190.20 g/mol. Its IUPAC name is 3,7-dimethyl-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3,7-dimethyl-1-benzofuran-2-carboxylic acid
PubChem CID3163284
Molecular FormulaC11H10O3
Molecular Weight190.20 g/mol
Exact Mass190.06
IUPAC Name3,7-dimethyl-1-benzofuran-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2c(C)cccc12
InChIInChI=1S/C11H10O3/c1-6-4-3-5-8-7(2)10(11(12)13)14-9(6)8/h3-5H,1-2H3,(H,12,13)
InChIKeyKUEJSYJMMRPGTH-UHFFFAOYSA-N
XLogP2.75
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3,7-dimethyl-1-benzofuran-2-carboxylic acid (CID 3163284) is 3,7-dimethyl-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3,7-dimethyl-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3,7-dimethyl-1-benzofuran-2-carboxylic acid is Cc1c(C(=O)O)oc2c(C)cccc12.
What is the InChIKey of 3,7-dimethyl-1-benzofuran-2-carboxylic acid?
The InChIKey is KUEJSYJMMRPGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O3/c1-6-4-3-5-8-7(2)10(11(12)13)14-9(6)8/h3-5H,1-2H3,(H,12,13).
What are the key properties of 3,7-dimethyl-1-benzofuran-2-carboxylic acid?
3,7-dimethyl-1-benzofuran-2-carboxylic acid has a molecular weight of 190.20 g/mol, XLogP of 2.75, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 3163284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).