2-(4-methyl-2,5-dioxofuran-3-yl)acetic acid

C7H6O5 — CID 25222634

IUPAC2-(4-methyl-2,5-dioxofuran-3-yl)acetic acid
SMILESCC1=C(CC(=O)O)C(=O)OC1=O
InChIInChI=1S/C7H6O5/c1-3-4(2-5(8)9)7(11)12-6(3)10/h2H2,1H3,(H,8,9)
InChIKeyBCJBOGFMLALNSI-UHFFFAOYSA-N
MW170.12 g/mol
LogP-0.14
Rot. Bonds2

About 2-(4-methyl-2,5-dioxofuran-3-yl)acetic acid

2-(4-methyl-2,5-dioxofuran-3-yl)acetic acid (PubChem CID 25222634) has the molecular formula C7H6O5 and a molecular weight of 170.12 g/mol. Its IUPAC name is 2-(4-methyl-2,5-dioxofuran-3-yl)acetic acid.

Molecular Properties

Compound Name2-(4-methyl-2,5-dioxofuran-3-yl)acetic acid
PubChem CID25222634
Molecular FormulaC7H6O5
Molecular Weight170.12 g/mol
Exact Mass170.02
IUPAC Name2-(4-methyl-2,5-dioxofuran-3-yl)acetic acid
SMILESCC1=C(CC(=O)O)C(=O)OC1=O
InChIInChI=1S/C7H6O5/c1-3-4(2-5(8)9)7(11)12-6(3)10/h2H2,1H3,(H,8,9)
InChIKeyBCJBOGFMLALNSI-UHFFFAOYSA-N
XLogP-0.14
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.12
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-2,5-dioxofuran-3-yl)acetic acid?
The IUPAC name of 2-(4-methyl-2,5-dioxofuran-3-yl)acetic acid (CID 25222634) is 2-(4-methyl-2,5-dioxofuran-3-yl)acetic acid.
What is the SMILES notation for 2-(4-methyl-2,5-dioxofuran-3-yl)acetic acid?
The canonical SMILES for 2-(4-methyl-2,5-dioxofuran-3-yl)acetic acid is CC1=C(CC(=O)O)C(=O)OC1=O.
What is the InChIKey of 2-(4-methyl-2,5-dioxofuran-3-yl)acetic acid?
The InChIKey is BCJBOGFMLALNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O5/c1-3-4(2-5(8)9)7(11)12-6(3)10/h2H2,1H3,(H,8,9).
What are the key properties of 2-(4-methyl-2,5-dioxofuran-3-yl)acetic acid?
2-(4-methyl-2,5-dioxofuran-3-yl)acetic acid has a molecular weight of 170.12 g/mol, XLogP of -0.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-2,5-dioxofuran-3-yl)acetic acid is sourced from PubChem (CID 25222634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).