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

C7H6O6 — CID 142838456

IUPAC(3-hydroxy-5-oxo-2H-furan-4-yl) 2-oxopropanoate
SMILESCC(=O)C(=O)OC1=C(O)COC1=O
InChIInChI=1S/C7H6O6/c1-3(8)6(10)13-5-4(9)2-12-7(5)11/h9H,2H2,1H3
InChIKeyZDAMIBSPFLNGMQ-UHFFFAOYSA-N
MW186.12 g/mol
LogP-0.56
Rot. Bonds2

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

(3-hydroxy-5-oxo-2H-furan-4-yl) 2-oxopropanoate (PubChem CID 142838456) has the molecular formula C7H6O6 and a molecular weight of 186.12 g/mol. Its IUPAC name is (3-hydroxy-5-oxo-2H-furan-4-yl) 2-oxopropanoate.

Molecular Properties

Compound Name(3-hydroxy-5-oxo-2H-furan-4-yl) 2-oxopropanoate
PubChem CID142838456
Molecular FormulaC7H6O6
Molecular Weight186.12 g/mol
Exact Mass186.02
IUPAC Name(3-hydroxy-5-oxo-2H-furan-4-yl) 2-oxopropanoate
SMILESCC(=O)C(=O)OC1=C(O)COC1=O
InChIInChI=1S/C7H6O6/c1-3(8)6(10)13-5-4(9)2-12-7(5)11/h9H,2H2,1H3
InChIKeyZDAMIBSPFLNGMQ-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 (3-hydroxy-5-oxo-2H-furan-4-yl) 2-oxopropanoate?
The IUPAC name of (3-hydroxy-5-oxo-2H-furan-4-yl) 2-oxopropanoate (CID 142838456) is (3-hydroxy-5-oxo-2H-furan-4-yl) 2-oxopropanoate.
What is the SMILES notation for (3-hydroxy-5-oxo-2H-furan-4-yl) 2-oxopropanoate?
The canonical SMILES for (3-hydroxy-5-oxo-2H-furan-4-yl) 2-oxopropanoate is CC(=O)C(=O)OC1=C(O)COC1=O.
What is the InChIKey of (3-hydroxy-5-oxo-2H-furan-4-yl) 2-oxopropanoate?
The InChIKey is ZDAMIBSPFLNGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O6/c1-3(8)6(10)13-5-4(9)2-12-7(5)11/h9H,2H2,1H3.
What are the key properties of (3-hydroxy-5-oxo-2H-furan-4-yl) 2-oxopropanoate?
(3-hydroxy-5-oxo-2H-furan-4-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 (3-hydroxy-5-oxo-2H-furan-4-yl) 2-oxopropanoate is sourced from PubChem (CID 142838456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).