carboxyperoxy formate

C2H2O6 — CID 20570702

IUPACcarboxyperoxy formate
SMILESO=COOOC(=O)O
InChIInChI=1S/C2H2O6/c3-1-6-8-7-2(4)5/h1H,(H,4,5)
InChIKeyPBXAIOQUKQSRPN-UHFFFAOYSA-N
MW122.03 g/mol
LogP-0.30
Rot. Bonds3

About carboxyperoxy formate

carboxyperoxy formate (PubChem CID 20570702) has the molecular formula C2H2O6 and a molecular weight of 122.03 g/mol. Its IUPAC name is carboxyperoxy formate.

Molecular Properties

Compound Namecarboxyperoxy formate
PubChem CID20570702
Molecular FormulaC2H2O6
Molecular Weight122.03 g/mol
Exact Mass121.99
IUPAC Namecarboxyperoxy formate
SMILESO=COOOC(=O)O
InChIInChI=1S/C2H2O6/c3-1-6-8-7-2(4)5/h1H,(H,4,5)
InChIKeyPBXAIOQUKQSRPN-UHFFFAOYSA-N
XLogP-0.30
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.03
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

carboxyperoxy hydrogen carbonate;uranium
CID 90091510
carboxyoxy hydrogen carbonate;neodymium
CID 174688278
CID 87206652
CID 87206652
hydroperoxyperoxyperoxy formate
CID 23393512
trioxidanylperoxy formate
CID 59425519
dicalcium;carboxyoxy hydrogen carbonate;hydride
CID 173048149
carboxy formate;nickel
CID 88728514
tert-butylperoxy hydrogen carbonate;prop-1-ene
CID 175150444
calcium;sodium;carboxy formate;hydride
CID 173156928
silyloxy hydrogen carbonate
CID 173188657
aminooxy hydrogen carbonate
CID 141080921
methoxy hydrogen carbonate
CID 19018247

Frequently Asked Questions

What is the IUPAC name of carboxyperoxy formate?
The IUPAC name of carboxyperoxy formate (CID 20570702) is carboxyperoxy formate.
What is the SMILES notation for carboxyperoxy formate?
The canonical SMILES for carboxyperoxy formate is O=COOOC(=O)O.
What is the InChIKey of carboxyperoxy formate?
The InChIKey is PBXAIOQUKQSRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H2O6/c3-1-6-8-7-2(4)5/h1H,(H,4,5).
What are the key properties of carboxyperoxy formate?
carboxyperoxy formate has a molecular weight of 122.03 g/mol, XLogP of -0.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carboxyperoxy formate is sourced from PubChem (CID 20570702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).