2,2-dihydroperoxyacetic acid

C2H4O6 — CID 87481618

IUPAC2,2-dihydroperoxyacetic acid
SMILESO=C(O)C(OO)OO
InChIInChI=1S/C2H4O6/c3-1(4)2(7-5)8-6/h2,5-6H,(H,3,4)
InChIKeyHHIAYUXPXGOEON-UHFFFAOYSA-N
MW124.05 g/mol
LogP-0.62
Rot. Bonds3

About 2,2-dihydroperoxyacetic acid

2,2-dihydroperoxyacetic acid (PubChem CID 87481618) has the molecular formula C2H4O6 and a molecular weight of 124.05 g/mol. Its IUPAC name is 2,2-dihydroperoxyacetic acid.

Molecular Properties

Compound Name2,2-dihydroperoxyacetic acid
PubChem CID87481618
Molecular FormulaC2H4O6
Molecular Weight124.05 g/mol
Exact Mass124.00
IUPAC Name2,2-dihydroperoxyacetic acid
SMILESO=C(O)C(OO)OO
InChIInChI=1S/C2H4O6/c3-1(4)2(7-5)8-6/h2,5-6H,(H,3,4)
InChIKeyHHIAYUXPXGOEON-UHFFFAOYSA-N
XLogP-0.62
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.05
LogP ≤ 5-0.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihydroperoxybutanedioic acid
CID 22714827
2-hydroperoxy-3-methylbutanedioic acid
CID 174940520
2-methylpropanoic acid;ruthenium
CID 88674751
acetic acid;2,2-di(propan-2-yloxy)acetic acid;titanium
CID 172768104
(2S,3R)-2-amino-3-hydroperoxybutanoic acid
CID 87435001
2,2-bis(2-methylprop-2-enoyloxy)acetic acid
CID 56621773
carbonic acid;ruthenium
CID 87059075
2-[carboxy(2-hydroxyethoxy)methoxy]-2-(2-hydroxyethoxy)acetic acid
CID 118435325
lithium;2,2-diethoxyacetic acid;2-methylpropane
CID 158199649
2-acetyloxy-2-phosphorosoacetic acid
CID 130464156
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-1-[(2S)-1-[(2S)-1-[(1S)-1-carboxyethoxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoic acid
CID 156757405
(2R,3R)-2,3-diacetyloxybutanedioic acid
CID 2060943

Frequently Asked Questions

What is the IUPAC name of 2,2-dihydroperoxyacetic acid?
The IUPAC name of 2,2-dihydroperoxyacetic acid (CID 87481618) is 2,2-dihydroperoxyacetic acid.
What is the SMILES notation for 2,2-dihydroperoxyacetic acid?
The canonical SMILES for 2,2-dihydroperoxyacetic acid is O=C(O)C(OO)OO.
What is the InChIKey of 2,2-dihydroperoxyacetic acid?
The InChIKey is HHIAYUXPXGOEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4O6/c3-1(4)2(7-5)8-6/h2,5-6H,(H,3,4).
What are the key properties of 2,2-dihydroperoxyacetic acid?
2,2-dihydroperoxyacetic acid has a molecular weight of 124.05 g/mol, XLogP of -0.62, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dihydroperoxyacetic acid is sourced from PubChem (CID 87481618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).