2,5-dimethyl-3H-1-benzofuran-2-carboxylic acid;ethane

C15H24O3 — CID 145338198

IUPAC2,5-dimethyl-3H-1-benzofuran-2-carboxylic acid;ethane
SMILESCC.CC.Cc1ccc2c(c1)CC(C)(C(=O)O)O2
InChIInChI=1S/C11H12O3.2C2H6/c1-7-3-4-9-8(5-7)6-11(2,14-9)10(12)13;2*1-2/h3-5H,6H2,1-2H3,(H,12,13);2*1-2H3
InChIKeyALCUVACJRCFDEI-UHFFFAOYSA-N
MW252.35 g/mol
LogP3.83
Rot. Bonds1

About 2,5-dimethyl-3H-1-benzofuran-2-carboxylic acid;ethane

2,5-dimethyl-3H-1-benzofuran-2-carboxylic acid;ethane (PubChem CID 145338198) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is 2,5-dimethyl-3H-1-benzofuran-2-carboxylic acid;ethane.

Molecular Properties

Compound Name2,5-dimethyl-3H-1-benzofuran-2-carboxylic acid;ethane
PubChem CID145338198
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name2,5-dimethyl-3H-1-benzofuran-2-carboxylic acid;ethane
SMILESCC.CC.Cc1ccc2c(c1)CC(C)(C(=O)O)O2
InChIInChI=1S/C11H12O3.2C2H6/c1-7-3-4-9-8(5-7)6-11(2,14-9)10(12)13;2*1-2/h3-5H,6H2,1-2H3,(H,12,13);2*1-2H3
InChIKeyALCUVACJRCFDEI-UHFFFAOYSA-N
XLogP3.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-3H-1-benzofuran-2-carboxylic acid;ethane?
The IUPAC name of 2,5-dimethyl-3H-1-benzofuran-2-carboxylic acid;ethane (CID 145338198) is 2,5-dimethyl-3H-1-benzofuran-2-carboxylic acid;ethane.
What is the SMILES notation for 2,5-dimethyl-3H-1-benzofuran-2-carboxylic acid;ethane?
The canonical SMILES for 2,5-dimethyl-3H-1-benzofuran-2-carboxylic acid;ethane is CC.CC.Cc1ccc2c(c1)CC(C)(C(=O)O)O2.
What is the InChIKey of 2,5-dimethyl-3H-1-benzofuran-2-carboxylic acid;ethane?
The InChIKey is ALCUVACJRCFDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3.2C2H6/c1-7-3-4-9-8(5-7)6-11(2,14-9)10(12)13;2*1-2/h3-5H,6H2,1-2H3,(H,12,13);2*1-2H3.
What are the key properties of 2,5-dimethyl-3H-1-benzofuran-2-carboxylic acid;ethane?
2,5-dimethyl-3H-1-benzofuran-2-carboxylic acid;ethane has a molecular weight of 252.35 g/mol, XLogP of 3.83, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-3H-1-benzofuran-2-carboxylic acid;ethane is sourced from PubChem (CID 145338198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).