3-hydroperoxy-2-oxopropanoic acid

C3H4O5 — CID 87856186

IUPAC3-hydroperoxy-2-oxopropanoic acid
SMILESO=C(O)C(=O)COO
InChIInChI=1S/C3H4O5/c4-2(1-8-7)3(5)6/h7H,1H2,(H,5,6)
InChIKeyFFSWXSKKVIGQGE-UHFFFAOYSA-N
MW120.06 g/mol
LogP-0.87
Rot. Bonds3

About 3-hydroperoxy-2-oxopropanoic acid

3-hydroperoxy-2-oxopropanoic acid (PubChem CID 87856186) has the molecular formula C3H4O5 and a molecular weight of 120.06 g/mol. Its IUPAC name is 3-hydroperoxy-2-oxopropanoic acid.

Molecular Properties

Compound Name3-hydroperoxy-2-oxopropanoic acid
PubChem CID87856186
Molecular FormulaC3H4O5
Molecular Weight120.06 g/mol
Exact Mass120.01
IUPAC Name3-hydroperoxy-2-oxopropanoic acid
SMILESO=C(O)C(=O)COO
InChIInChI=1S/C3H4O5/c4-2(1-8-7)3(5)6/h7H,1H2,(H,5,6)
InChIKeyFFSWXSKKVIGQGE-UHFFFAOYSA-N
XLogP-0.87
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.06
LogP ≤ 5-0.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dihydroperoxypropan-2-ylidene)propanedioic acid
CID 20643318
magnesium;hydride;2-hydroperoxyacetic acid
CID 173304241
3-bromo-2-oxo(113C)propanoic acid
CID 71309298
CID 158744301
CID 158744301
4-hydroxy-2-oxobutanoic acid
CID 168875529
azane;2-oxobutanedioic acid
CID 173216121
2-oxobutanoic acid;hydrate
CID 87187128
butanedioic acid;2-oxopentanedioic acid
CID 87572846
sodium 2-oxo-3-sulfanylpropanoic acid
CID 162678928
4-chlorooxy-2,4-dioxobutanoic acid
CID 174309447
disodium bis(4-hydroxy-3,4-dioxobutanoate)
CID 133064842
CID 87242342
CID 87242342

Frequently Asked Questions

What is the IUPAC name of 3-hydroperoxy-2-oxopropanoic acid?
The IUPAC name of 3-hydroperoxy-2-oxopropanoic acid (CID 87856186) is 3-hydroperoxy-2-oxopropanoic acid.
What is the SMILES notation for 3-hydroperoxy-2-oxopropanoic acid?
The canonical SMILES for 3-hydroperoxy-2-oxopropanoic acid is O=C(O)C(=O)COO.
What is the InChIKey of 3-hydroperoxy-2-oxopropanoic acid?
The InChIKey is FFSWXSKKVIGQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4O5/c4-2(1-8-7)3(5)6/h7H,1H2,(H,5,6).
What are the key properties of 3-hydroperoxy-2-oxopropanoic acid?
3-hydroperoxy-2-oxopropanoic acid has a molecular weight of 120.06 g/mol, XLogP of -0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroperoxy-2-oxopropanoic acid is sourced from PubChem (CID 87856186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).