hydroxymethylperoxymethanol;hydrate

C2H8O5 — CID 139899166

IUPAChydroxymethylperoxymethanol;hydrate
SMILESO.OCOOCO
InChIInChI=1S/C2H6O4.H2O/c3-1-5-6-2-4;/h3-4H,1-2H2;1H2
InChIKeyFJLYMMJQCVIQEZ-UHFFFAOYSA-N
MW112.08 g/mol
LogP-1.99
Rot. Bonds3

About hydroxymethylperoxymethanol;hydrate

hydroxymethylperoxymethanol;hydrate (PubChem CID 139899166) has the molecular formula C2H8O5 and a molecular weight of 112.08 g/mol. Its IUPAC name is hydroxymethylperoxymethanol;hydrate.

Molecular Properties

Compound Namehydroxymethylperoxymethanol;hydrate
PubChem CID139899166
Molecular FormulaC2H8O5
Molecular Weight112.08 g/mol
Exact Mass112.04
IUPAC Namehydroxymethylperoxymethanol;hydrate
SMILESO.OCOOCO
InChIInChI=1S/C2H6O4.H2O/c3-1-5-6-2-4;/h3-4H,1-2H2;1H2
InChIKeyFJLYMMJQCVIQEZ-UHFFFAOYSA-N
XLogP-1.99
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.08
LogP ≤ 5-1.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

hydroxymethylperoxymethanol
CID 28258
hydroperoxymethanol;hydrate
CID 141339396
hydroperoxyperoxymethanol
CID 141157845
sulfanyloxyperoxymethanol
CID 87921932
methylsulfanylperoxymethanol
CID 21040340
hydroperoxyperoxyperoxymethanol
CID 89139008
2-(hydroxymethoxy)propane-1,3-diol
CID 59644967
azane;hydroxymethoxymethanol
CID 174600745
hydroxymethoxymethanol;methane
CID 157392016
CID 59949730
CID 59949730
2-methoxyethoxymethanol
CID 18720532
ethanol;ruthenium
CID 150841781

Frequently Asked Questions

What is the IUPAC name of hydroxymethylperoxymethanol;hydrate?
The IUPAC name of hydroxymethylperoxymethanol;hydrate (CID 139899166) is hydroxymethylperoxymethanol;hydrate.
What is the SMILES notation for hydroxymethylperoxymethanol;hydrate?
The canonical SMILES for hydroxymethylperoxymethanol;hydrate is O.OCOOCO.
What is the InChIKey of hydroxymethylperoxymethanol;hydrate?
The InChIKey is FJLYMMJQCVIQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6O4.H2O/c3-1-5-6-2-4;/h3-4H,1-2H2;1H2.
What are the key properties of hydroxymethylperoxymethanol;hydrate?
hydroxymethylperoxymethanol;hydrate has a molecular weight of 112.08 g/mol, XLogP of -1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxymethylperoxymethanol;hydrate is sourced from PubChem (CID 139899166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).