(4-hydroxy-5-oxo-2H-furan-3-yl) 2-oxopropanoate

C7H6O6 — CID 143021429

IUPAC(4-hydroxy-5-oxo-2H-furan-3-yl) 2-oxopropanoate
SMILESCC(=O)C(=O)OC1=C(O)C(=O)OC1
InChIInChI=1S/C7H6O6/c1-3(8)6(10)13-4-2-12-7(11)5(4)9/h9H,2H2,1H3
InChIKeyCXFOIKUMHYNLFY-UHFFFAOYSA-N
MW186.12 g/mol
LogP-0.56
Rot. Bonds2

About (4-hydroxy-5-oxo-2H-furan-3-yl) 2-oxopropanoate

(4-hydroxy-5-oxo-2H-furan-3-yl) 2-oxopropanoate (PubChem CID 143021429) has the molecular formula C7H6O6 and a molecular weight of 186.12 g/mol. Its IUPAC name is (4-hydroxy-5-oxo-2H-furan-3-yl) 2-oxopropanoate.

Molecular Properties

Compound Name(4-hydroxy-5-oxo-2H-furan-3-yl) 2-oxopropanoate
PubChem CID143021429
Molecular FormulaC7H6O6
Molecular Weight186.12 g/mol
Exact Mass186.02
IUPAC Name(4-hydroxy-5-oxo-2H-furan-3-yl) 2-oxopropanoate
SMILESCC(=O)C(=O)OC1=C(O)C(=O)OC1
InChIInChI=1S/C7H6O6/c1-3(8)6(10)13-4-2-12-7(11)5(4)9/h9H,2H2,1H3
InChIKeyCXFOIKUMHYNLFY-UHFFFAOYSA-N
XLogP-0.56
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.12
LogP ≤ 5-0.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-5-oxo-2H-furan-3-yl) 2-oxopropanoate?
The IUPAC name of (4-hydroxy-5-oxo-2H-furan-3-yl) 2-oxopropanoate (CID 143021429) is (4-hydroxy-5-oxo-2H-furan-3-yl) 2-oxopropanoate.
What is the SMILES notation for (4-hydroxy-5-oxo-2H-furan-3-yl) 2-oxopropanoate?
The canonical SMILES for (4-hydroxy-5-oxo-2H-furan-3-yl) 2-oxopropanoate is CC(=O)C(=O)OC1=C(O)C(=O)OC1.
What is the InChIKey of (4-hydroxy-5-oxo-2H-furan-3-yl) 2-oxopropanoate?
The InChIKey is CXFOIKUMHYNLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O6/c1-3(8)6(10)13-4-2-12-7(11)5(4)9/h9H,2H2,1H3.
What are the key properties of (4-hydroxy-5-oxo-2H-furan-3-yl) 2-oxopropanoate?
(4-hydroxy-5-oxo-2H-furan-3-yl) 2-oxopropanoate has a molecular weight of 186.12 g/mol, XLogP of -0.56, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-5-oxo-2H-furan-3-yl) 2-oxopropanoate is sourced from PubChem (CID 143021429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).