3-methyl-2-oxo-3H-furan-5-carboxylic acid

C6H6O4 — CID 55303438

IUPAC3-methyl-2-oxo-3H-furan-5-carboxylic acid
SMILESCC1C=C(C(=O)O)OC1=O
InChIInChI=1S/C6H6O4/c1-3-2-4(5(7)8)10-6(3)9/h2-3H,1H3,(H,7,8)
InChIKeyOXJXGHBPBNXPJH-UHFFFAOYSA-N
MW142.11 g/mol
LogP0.15
Rot. Bonds1

About 3-methyl-2-oxo-3H-furan-5-carboxylic acid

3-methyl-2-oxo-3H-furan-5-carboxylic acid (PubChem CID 55303438) has the molecular formula C6H6O4 and a molecular weight of 142.11 g/mol. Its IUPAC name is 3-methyl-2-oxo-3H-furan-5-carboxylic acid.

Molecular Properties

Compound Name3-methyl-2-oxo-3H-furan-5-carboxylic acid
PubChem CID55303438
Molecular FormulaC6H6O4
Molecular Weight142.11 g/mol
Exact Mass142.03
IUPAC Name3-methyl-2-oxo-3H-furan-5-carboxylic acid
SMILESCC1C=C(C(=O)O)OC1=O
InChIInChI=1S/C6H6O4/c1-3-2-4(5(7)8)10-6(3)9/h2-3H,1H3,(H,7,8)
InChIKeyOXJXGHBPBNXPJH-UHFFFAOYSA-N
XLogP0.15
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.11
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-oxo-3H-furan-5-carboxylic acid?
The IUPAC name of 3-methyl-2-oxo-3H-furan-5-carboxylic acid (CID 55303438) is 3-methyl-2-oxo-3H-furan-5-carboxylic acid.
What is the SMILES notation for 3-methyl-2-oxo-3H-furan-5-carboxylic acid?
The canonical SMILES for 3-methyl-2-oxo-3H-furan-5-carboxylic acid is CC1C=C(C(=O)O)OC1=O.
What is the InChIKey of 3-methyl-2-oxo-3H-furan-5-carboxylic acid?
The InChIKey is OXJXGHBPBNXPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O4/c1-3-2-4(5(7)8)10-6(3)9/h2-3H,1H3,(H,7,8).
What are the key properties of 3-methyl-2-oxo-3H-furan-5-carboxylic acid?
3-methyl-2-oxo-3H-furan-5-carboxylic acid has a molecular weight of 142.11 g/mol, XLogP of 0.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-oxo-3H-furan-5-carboxylic acid is sourced from PubChem (CID 55303438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).