2-oxalooxyperoxy-2-oxoacetic acid;dihydrate

C4H6O11 — CID 141168013

IUPAC2-oxalooxyperoxy-2-oxoacetic acid;dihydrate
SMILESO.O.O=C(O)C(=O)OOOC(=O)C(=O)O
InChIInChI=1S/C4H2O9.2H2O/c5-1(6)3(9)11-13-12-4(10)2(7)8;;/h(H,5,6)(H,7,8);2*1H2
InChIKeyULHHKOGAMWHANN-UHFFFAOYSA-N
MW230.08 g/mol
LogP-3.56
Rot. Bonds2

About 2-oxalooxyperoxy-2-oxoacetic acid;dihydrate

2-oxalooxyperoxy-2-oxoacetic acid;dihydrate (PubChem CID 141168013) has the molecular formula C4H6O11 and a molecular weight of 230.08 g/mol. Its IUPAC name is 2-oxalooxyperoxy-2-oxoacetic acid;dihydrate.

Molecular Properties

Compound Name2-oxalooxyperoxy-2-oxoacetic acid;dihydrate
PubChem CID141168013
Molecular FormulaC4H6O11
Molecular Weight230.08 g/mol
Exact Mass229.99
IUPAC Name2-oxalooxyperoxy-2-oxoacetic acid;dihydrate
SMILESO.O.O=C(O)C(=O)OOOC(=O)C(=O)O
InChIInChI=1S/C4H2O9.2H2O/c5-1(6)3(9)11-13-12-4(10)2(7)8;;/h(H,5,6)(H,7,8);2*1H2
InChIKeyULHHKOGAMWHANN-UHFFFAOYSA-N
XLogP-3.56
TPSA199.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.08
LogP ≤ 5-3.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(2-methylpropan-2-yl)oxyperoxy]-2-oxoacetic acid
CID 22461779
2-oxo-2-propan-2-ylperoxyacetic acid
CID 151938347
2-methoxy-2-oxoacetic acid;bis(yttrium)
CID 58923801
ethane;2-methoxy-2-oxoacetic acid
CID 175061457
2-(iodomethylperoxy)-2-oxoacetic acid
CID 159683751
carboxyperoxy hydrogen carbonate;uranium
CID 90091510
2-iodooxy-2-oxoacetic acid
CID 90996944
acetic acid;oxalic acid;hydrate
CID 175212371
cobalt;nickel;2-(2-oxalooxy-2-oxoacetyl)oxy-2-oxoacetic acid
CID 174864025
oxalic acid;zirconium;hydrate
CID 91886498
oxalic acid;tantalum;hydrate
CID 174144106
acetic acid;ruthenium
CID 175502908

Frequently Asked Questions

What is the IUPAC name of 2-oxalooxyperoxy-2-oxoacetic acid;dihydrate?
The IUPAC name of 2-oxalooxyperoxy-2-oxoacetic acid;dihydrate (CID 141168013) is 2-oxalooxyperoxy-2-oxoacetic acid;dihydrate.
What is the SMILES notation for 2-oxalooxyperoxy-2-oxoacetic acid;dihydrate?
The canonical SMILES for 2-oxalooxyperoxy-2-oxoacetic acid;dihydrate is O.O.O=C(O)C(=O)OOOC(=O)C(=O)O.
What is the InChIKey of 2-oxalooxyperoxy-2-oxoacetic acid;dihydrate?
The InChIKey is ULHHKOGAMWHANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2O9.2H2O/c5-1(6)3(9)11-13-12-4(10)2(7)8;;/h(H,5,6)(H,7,8);2*1H2.
What are the key properties of 2-oxalooxyperoxy-2-oxoacetic acid;dihydrate?
2-oxalooxyperoxy-2-oxoacetic acid;dihydrate has a molecular weight of 230.08 g/mol, XLogP of -3.56, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxalooxyperoxy-2-oxoacetic acid;dihydrate is sourced from PubChem (CID 141168013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).