3-hydroperoxy-3-oxopropanoic acid

C3H4O5 — CID 19818022

IUPAC3-hydroperoxy-3-oxopropanoic acid
SMILESO=C(O)CC(=O)OO
InChIInChI=1S/C3H4O5/c4-2(5)1-3(6)8-7/h7H,1H2,(H,4,5)
InChIKeyVPWLFOOAVIRLEF-UHFFFAOYSA-N
MW120.06 g/mol
LogP-0.52
Rot. Bonds2

About 3-hydroperoxy-3-oxopropanoic acid

3-hydroperoxy-3-oxopropanoic acid (PubChem CID 19818022) has the molecular formula C3H4O5 and a molecular weight of 120.06 g/mol. Its IUPAC name is 3-hydroperoxy-3-oxopropanoic acid.

Molecular Properties

Compound Name3-hydroperoxy-3-oxopropanoic acid
PubChem CID19818022
Molecular FormulaC3H4O5
Molecular Weight120.06 g/mol
Exact Mass120.01
IUPAC Name3-hydroperoxy-3-oxopropanoic acid
SMILESO=C(O)CC(=O)OO
InChIInChI=1S/C3H4O5/c4-2(5)1-3(6)8-7/h7H,1H2,(H,4,5)
InChIKeyVPWLFOOAVIRLEF-UHFFFAOYSA-N
XLogP-0.52
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.06
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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 3-hydroperoxy-3-oxopropanoic acid?
The IUPAC name of 3-hydroperoxy-3-oxopropanoic acid (CID 19818022) is 3-hydroperoxy-3-oxopropanoic acid.
What is the SMILES notation for 3-hydroperoxy-3-oxopropanoic acid?
The canonical SMILES for 3-hydroperoxy-3-oxopropanoic acid is O=C(O)CC(=O)OO.
What is the InChIKey of 3-hydroperoxy-3-oxopropanoic acid?
The InChIKey is VPWLFOOAVIRLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4O5/c4-2(5)1-3(6)8-7/h7H,1H2,(H,4,5).
What are the key properties of 3-hydroperoxy-3-oxopropanoic acid?
3-hydroperoxy-3-oxopropanoic acid has a molecular weight of 120.06 g/mol, XLogP of -0.52, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroperoxy-3-oxopropanoic acid is sourced from PubChem (CID 19818022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).