5,5-dimethyl-2-oxofuran-3-carboxylic acid

C7H8O4 — CID 12867454

IUPAC5,5-dimethyl-2-oxofuran-3-carboxylic acid
SMILESCC1(C)C=C(C(=O)O)C(=O)O1
InChIInChI=1S/C7H8O4/c1-7(2)3-4(5(8)9)6(10)11-7/h3H,1-2H3,(H,8,9)
InChIKeyLMMVRNGZPFSWLU-UHFFFAOYSA-N
MW156.14 g/mol
LogP0.33
Rot. Bonds1

About 5,5-dimethyl-2-oxofuran-3-carboxylic acid

5,5-dimethyl-2-oxofuran-3-carboxylic acid (PubChem CID 12867454) has the molecular formula C7H8O4 and a molecular weight of 156.14 g/mol. Its IUPAC name is 5,5-dimethyl-2-oxofuran-3-carboxylic acid.

Molecular Properties

Compound Name5,5-dimethyl-2-oxofuran-3-carboxylic acid
PubChem CID12867454
Molecular FormulaC7H8O4
Molecular Weight156.14 g/mol
Exact Mass156.04
IUPAC Name5,5-dimethyl-2-oxofuran-3-carboxylic acid
SMILESCC1(C)C=C(C(=O)O)C(=O)O1
InChIInChI=1S/C7H8O4/c1-7(2)3-4(5(8)9)6(10)11-7/h3H,1-2H3,(H,8,9)
InChIKeyLMMVRNGZPFSWLU-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 5,5-dimethyl-2-oxofuran-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-oxofuran-3-carboxylic acid?
The IUPAC name of 5,5-dimethyl-2-oxofuran-3-carboxylic acid (CID 12867454) is 5,5-dimethyl-2-oxofuran-3-carboxylic acid.
What is the SMILES notation for 5,5-dimethyl-2-oxofuran-3-carboxylic acid?
The canonical SMILES for 5,5-dimethyl-2-oxofuran-3-carboxylic acid is CC1(C)C=C(C(=O)O)C(=O)O1.
What is the InChIKey of 5,5-dimethyl-2-oxofuran-3-carboxylic acid?
The InChIKey is LMMVRNGZPFSWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O4/c1-7(2)3-4(5(8)9)6(10)11-7/h3H,1-2H3,(H,8,9).
What are the key properties of 5,5-dimethyl-2-oxofuran-3-carboxylic acid?
5,5-dimethyl-2-oxofuran-3-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-2-oxofuran-3-carboxylic acid is sourced from PubChem (CID 12867454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).