3-hydroxyoxolane-2,4-dione

C4H4O4 — CID 10154033

IUPAC3-hydroxyoxolane-2,4-dione
SMILESO=C1COC(=O)C1O
InChIInChI=1S/C4H4O4/c5-2-1-8-4(7)3(2)6/h3,6H,1H2
InChIKeyKJAYGHVGOHRGIP-UHFFFAOYSA-N
MW116.07 g/mol
LogP-1.53
Rot. Bonds

About 3-hydroxyoxolane-2,4-dione

3-hydroxyoxolane-2,4-dione (PubChem CID 10154033) has the molecular formula C4H4O4 and a molecular weight of 116.07 g/mol. Its IUPAC name is 3-hydroxyoxolane-2,4-dione.

Molecular Properties

Compound Name3-hydroxyoxolane-2,4-dione
PubChem CID10154033
Molecular FormulaC4H4O4
Molecular Weight116.07 g/mol
Exact Mass116.01
IUPAC Name3-hydroxyoxolane-2,4-dione
SMILESO=C1COC(=O)C1O
InChIInChI=1S/C4H4O4/c5-2-1-8-4(7)3(2)6/h3,6H,1H2
InChIKeyKJAYGHVGOHRGIP-UHFFFAOYSA-N
XLogP-1.53
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.07
LogP ≤ 5-1.53
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 3-hydroxyoxolane-2,4-dione?
The IUPAC name of 3-hydroxyoxolane-2,4-dione (CID 10154033) is 3-hydroxyoxolane-2,4-dione.
What is the SMILES notation for 3-hydroxyoxolane-2,4-dione?
The canonical SMILES for 3-hydroxyoxolane-2,4-dione is O=C1COC(=O)C1O.
What is the InChIKey of 3-hydroxyoxolane-2,4-dione?
The InChIKey is KJAYGHVGOHRGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4O4/c5-2-1-8-4(7)3(2)6/h3,6H,1H2.
What are the key properties of 3-hydroxyoxolane-2,4-dione?
3-hydroxyoxolane-2,4-dione has a molecular weight of 116.07 g/mol, XLogP of -1.53, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxyoxolane-2,4-dione is sourced from PubChem (CID 10154033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).