2,4-dimethylfuran-3-carboxylic acid

C7H8O3 — CID 638456

IUPAC2,4-dimethylfuran-3-carboxylic acid
SMILESCc1coc(C)c1C(=O)O
InChIInChI=1S/C7H8O3/c1-4-3-10-5(2)6(4)7(8)9/h3H,1-2H3,(H,8,9)
InChIKeyJFXXYKVSLHRBAA-UHFFFAOYSA-N
MW140.14 g/mol
LogP1.59
Rot. Bonds1

About 2,4-dimethylfuran-3-carboxylic acid

2,4-dimethylfuran-3-carboxylic acid (PubChem CID 638456) has the molecular formula C7H8O3 and a molecular weight of 140.14 g/mol. Its IUPAC name is 2,4-dimethylfuran-3-carboxylic acid.

Molecular Properties

Compound Name2,4-dimethylfuran-3-carboxylic acid
PubChem CID638456
Molecular FormulaC7H8O3
Molecular Weight140.14 g/mol
Exact Mass140.05
IUPAC Name2,4-dimethylfuran-3-carboxylic acid
SMILESCc1coc(C)c1C(=O)O
InChIInChI=1S/C7H8O3/c1-4-3-10-5(2)6(4)7(8)9/h3H,1-2H3,(H,8,9)
InChIKeyJFXXYKVSLHRBAA-UHFFFAOYSA-N
XLogP1.59
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylfuran-3-carboxylic acid?
The IUPAC name of 2,4-dimethylfuran-3-carboxylic acid (CID 638456) is 2,4-dimethylfuran-3-carboxylic acid.
What is the SMILES notation for 2,4-dimethylfuran-3-carboxylic acid?
The canonical SMILES for 2,4-dimethylfuran-3-carboxylic acid is Cc1coc(C)c1C(=O)O.
What is the InChIKey of 2,4-dimethylfuran-3-carboxylic acid?
The InChIKey is JFXXYKVSLHRBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3/c1-4-3-10-5(2)6(4)7(8)9/h3H,1-2H3,(H,8,9).
What are the key properties of 2,4-dimethylfuran-3-carboxylic acid?
2,4-dimethylfuran-3-carboxylic acid has a molecular weight of 140.14 g/mol, XLogP of 1.59, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylfuran-3-carboxylic acid is sourced from PubChem (CID 638456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).