2-hydroperoxyacetaldehyde

C2H4O3 — CID 54491146

IUPAC2-hydroperoxyacetaldehyde
SMILESO=CCOO
InChIInChI=1S/C2H4O3/c3-1-2-5-4/h1,4H,2H2
InChIKeyTUJPSEFVDYHSJJ-UHFFFAOYSA-N
MW76.05 g/mol
LogP-0.33
Rot. Bonds2

About 2-hydroperoxyacetaldehyde

2-hydroperoxyacetaldehyde (PubChem CID 54491146) has the molecular formula C2H4O3 and a molecular weight of 76.05 g/mol. Its IUPAC name is 2-hydroperoxyacetaldehyde.

Molecular Properties

Compound Name2-hydroperoxyacetaldehyde
PubChem CID54491146
Molecular FormulaC2H4O3
Molecular Weight76.05 g/mol
Exact Mass76.02
IUPAC Name2-hydroperoxyacetaldehyde
SMILESO=CCOO
InChIInChI=1S/C2H4O3/c3-1-2-5-4/h1,4H,2H2
InChIKeyTUJPSEFVDYHSJJ-UHFFFAOYSA-N
XLogP-0.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50076.05
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroperoxyacetaldehyde?
The IUPAC name of 2-hydroperoxyacetaldehyde (CID 54491146) is 2-hydroperoxyacetaldehyde.
What is the SMILES notation for 2-hydroperoxyacetaldehyde?
The canonical SMILES for 2-hydroperoxyacetaldehyde is O=CCOO.
What is the InChIKey of 2-hydroperoxyacetaldehyde?
The InChIKey is TUJPSEFVDYHSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4O3/c3-1-2-5-4/h1,4H,2H2.
What are the key properties of 2-hydroperoxyacetaldehyde?
2-hydroperoxyacetaldehyde has a molecular weight of 76.05 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-hydroperoxyacetaldehyde is sourced from PubChem (CID 54491146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).