2-(4-methyl-5-oxo-2H-furan-2-yl)acetic acid

C7H8O4 — CID 6454820

IUPAC2-(4-methyl-5-oxo-2H-furan-2-yl)acetic acid
SMILESCC1=CC(CC(=O)O)OC1=O
InChIInChI=1S/C7H8O4/c1-4-2-5(3-6(8)9)11-7(4)10/h2,5H,3H2,1H3,(H,8,9)
InChIKeyKYNHBBLKIYKJME-UHFFFAOYSA-N
MW156.14 g/mol
LogP0.33
Rot. Bonds2

About 2-(4-methyl-5-oxo-2H-furan-2-yl)acetic acid

2-(4-methyl-5-oxo-2H-furan-2-yl)acetic acid (PubChem CID 6454820) has the molecular formula C7H8O4 and a molecular weight of 156.14 g/mol. Its IUPAC name is 2-(4-methyl-5-oxo-2H-furan-2-yl)acetic acid.

Molecular Properties

Compound Name2-(4-methyl-5-oxo-2H-furan-2-yl)acetic acid
PubChem CID6454820
Molecular FormulaC7H8O4
Molecular Weight156.14 g/mol
Exact Mass156.04
IUPAC Name2-(4-methyl-5-oxo-2H-furan-2-yl)acetic acid
SMILESCC1=CC(CC(=O)O)OC1=O
InChIInChI=1S/C7H8O4/c1-4-2-5(3-6(8)9)11-7(4)10/h2,5H,3H2,1H3,(H,8,9)
InChIKeyKYNHBBLKIYKJME-UHFFFAOYSA-N
XLogP0.33
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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

Analyze 2-(4-methyl-5-oxo-2H-furan-2-yl)acetic 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 2-(4-methyl-5-oxo-2H-furan-2-yl)acetic acid?
The IUPAC name of 2-(4-methyl-5-oxo-2H-furan-2-yl)acetic acid (CID 6454820) is 2-(4-methyl-5-oxo-2H-furan-2-yl)acetic acid.
What is the SMILES notation for 2-(4-methyl-5-oxo-2H-furan-2-yl)acetic acid?
The canonical SMILES for 2-(4-methyl-5-oxo-2H-furan-2-yl)acetic acid is CC1=CC(CC(=O)O)OC1=O.
What is the InChIKey of 2-(4-methyl-5-oxo-2H-furan-2-yl)acetic acid?
The InChIKey is KYNHBBLKIYKJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O4/c1-4-2-5(3-6(8)9)11-7(4)10/h2,5H,3H2,1H3,(H,8,9).
What are the key properties of 2-(4-methyl-5-oxo-2H-furan-2-yl)acetic acid?
2-(4-methyl-5-oxo-2H-furan-2-yl)acetic acid has a molecular weight of 156.14 g/mol, XLogP of 0.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-5-oxo-2H-furan-2-yl)acetic acid is sourced from PubChem (CID 6454820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).