5,5-dimethyl-4-oxofuran-2-carboxylic acid

C7H8O4 — CID 12840337

IUPAC5,5-dimethyl-4-oxofuran-2-carboxylic acid
SMILESCC1(C)OC(C(=O)O)=CC1=O
InChIInChI=1S/C7H8O4/c1-7(2)5(8)3-4(11-7)6(9)10/h3H,1-2H3,(H,9,10)
InChIKeyREFCSLFSFZSHSF-UHFFFAOYSA-N
MW156.14 g/mol
LogP0.33
Rot. Bonds1

About 5,5-dimethyl-4-oxofuran-2-carboxylic acid

5,5-dimethyl-4-oxofuran-2-carboxylic acid (PubChem CID 12840337) has the molecular formula C7H8O4 and a molecular weight of 156.14 g/mol. Its IUPAC name is 5,5-dimethyl-4-oxofuran-2-carboxylic acid.

Molecular Properties

Compound Name5,5-dimethyl-4-oxofuran-2-carboxylic acid
PubChem CID12840337
Molecular FormulaC7H8O4
Molecular Weight156.14 g/mol
Exact Mass156.04
IUPAC Name5,5-dimethyl-4-oxofuran-2-carboxylic acid
SMILESCC1(C)OC(C(=O)O)=CC1=O
InChIInChI=1S/C7H8O4/c1-7(2)5(8)3-4(11-7)6(9)10/h3H,1-2H3,(H,9,10)
InChIKeyREFCSLFSFZSHSF-UHFFFAOYSA-N
XLogP0.33
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-4-oxofuran-2-carboxylic acid?
The IUPAC name of 5,5-dimethyl-4-oxofuran-2-carboxylic acid (CID 12840337) is 5,5-dimethyl-4-oxofuran-2-carboxylic acid.
What is the SMILES notation for 5,5-dimethyl-4-oxofuran-2-carboxylic acid?
The canonical SMILES for 5,5-dimethyl-4-oxofuran-2-carboxylic acid is CC1(C)OC(C(=O)O)=CC1=O.
What is the InChIKey of 5,5-dimethyl-4-oxofuran-2-carboxylic acid?
The InChIKey is REFCSLFSFZSHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O4/c1-7(2)5(8)3-4(11-7)6(9)10/h3H,1-2H3,(H,9,10).
What are the key properties of 5,5-dimethyl-4-oxofuran-2-carboxylic acid?
5,5-dimethyl-4-oxofuran-2-carboxylic acid has a molecular weight of 156.14 g/mol, XLogP of 0.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-4-oxofuran-2-carboxylic acid is sourced from PubChem (CID 12840337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).