4,5-dimethylfuran-2-carboxylic acid

C7H8O3 — CID 2774924

IUPAC4,5-dimethylfuran-2-carboxylic acid
SMILESCc1cc(C(=O)O)oc1C
InChIInChI=1S/C7H8O3/c1-4-3-6(7(8)9)10-5(4)2/h3H,1-2H3,(H,8,9)
InChIKeyBNVXYXRSJIWWDX-UHFFFAOYSA-N
MW140.14 g/mol
LogP1.59
Rot. Bonds1

About 4,5-dimethylfuran-2-carboxylic acid

4,5-dimethylfuran-2-carboxylic acid (PubChem CID 2774924) has the molecular formula C7H8O3 and a molecular weight of 140.14 g/mol. Its IUPAC name is 4,5-dimethylfuran-2-carboxylic acid.

Molecular Properties

Compound Name4,5-dimethylfuran-2-carboxylic acid
PubChem CID2774924
Molecular FormulaC7H8O3
Molecular Weight140.14 g/mol
Exact Mass140.05
IUPAC Name4,5-dimethylfuran-2-carboxylic acid
SMILESCc1cc(C(=O)O)oc1C
InChIInChI=1S/C7H8O3/c1-4-3-6(7(8)9)10-5(4)2/h3H,1-2H3,(H,8,9)
InChIKeyBNVXYXRSJIWWDX-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 4,5-dimethylfuran-2-carboxylic acid?
The IUPAC name of 4,5-dimethylfuran-2-carboxylic acid (CID 2774924) is 4,5-dimethylfuran-2-carboxylic acid.
What is the SMILES notation for 4,5-dimethylfuran-2-carboxylic acid?
The canonical SMILES for 4,5-dimethylfuran-2-carboxylic acid is Cc1cc(C(=O)O)oc1C.
What is the InChIKey of 4,5-dimethylfuran-2-carboxylic acid?
The InChIKey is BNVXYXRSJIWWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3/c1-4-3-6(7(8)9)10-5(4)2/h3H,1-2H3,(H,8,9).
What are the key properties of 4,5-dimethylfuran-2-carboxylic acid?
4,5-dimethylfuran-2-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 4,5-dimethylfuran-2-carboxylic acid is sourced from PubChem (CID 2774924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).