methylperoxy hydrogen carbonate

C2H4O5 — CID 146356167

IUPACmethylperoxy hydrogen carbonate
SMILESCOOOC(=O)O
InChIInChI=1S/C2H4O5/c1-5-7-6-2(3)4/h1H3,(H,3,4)
InChIKeyAKJJQJHPURPMQG-UHFFFAOYSA-N
MW108.05 g/mol
LogP0.17
Rot. Bonds2

About methylperoxy hydrogen carbonate

methylperoxy hydrogen carbonate (PubChem CID 146356167) has the molecular formula C2H4O5 and a molecular weight of 108.05 g/mol. Its IUPAC name is methylperoxy hydrogen carbonate.

Molecular Properties

Compound Namemethylperoxy hydrogen carbonate
PubChem CID146356167
Molecular FormulaC2H4O5
Molecular Weight108.05 g/mol
Exact Mass108.01
IUPAC Namemethylperoxy hydrogen carbonate
SMILESCOOOC(=O)O
InChIInChI=1S/C2H4O5/c1-5-7-6-2(3)4/h1H3,(H,3,4)
InChIKeyAKJJQJHPURPMQG-UHFFFAOYSA-N
XLogP0.17
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.05
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methylperoxy hydrogen carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methylperoxy hydrogen carbonate?
The IUPAC name of methylperoxy hydrogen carbonate (CID 146356167) is methylperoxy hydrogen carbonate.
What is the SMILES notation for methylperoxy hydrogen carbonate?
The canonical SMILES for methylperoxy hydrogen carbonate is COOOC(=O)O.
What is the InChIKey of methylperoxy hydrogen carbonate?
The InChIKey is AKJJQJHPURPMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4O5/c1-5-7-6-2(3)4/h1H3,(H,3,4).
What are the key properties of methylperoxy hydrogen carbonate?
methylperoxy hydrogen carbonate has a molecular weight of 108.05 g/mol, XLogP of 0.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methylperoxy hydrogen carbonate is sourced from PubChem (CID 146356167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).