2-(hydroxymethyl)-5-methylperoxypyran-4-one

C7H8O5 — CID 138581133

IUPAC2-(hydroxymethyl)-5-methylperoxypyran-4-one
SMILESCOOc1coc(CO)cc1=O
InChIInChI=1S/C7H8O5/c1-10-12-7-4-11-5(3-8)2-6(7)9/h2,4,8H,3H2,1H3
InChIKeyBHDNGPYGLGOQSR-UHFFFAOYSA-N
MW172.14 g/mol
LogP0.07
Rot. Bonds3

About 2-(hydroxymethyl)-5-methylperoxypyran-4-one

2-(hydroxymethyl)-5-methylperoxypyran-4-one (PubChem CID 138581133) has the molecular formula C7H8O5 and a molecular weight of 172.14 g/mol. Its IUPAC name is 2-(hydroxymethyl)-5-methylperoxypyran-4-one.

Molecular Properties

Compound Name2-(hydroxymethyl)-5-methylperoxypyran-4-one
PubChem CID138581133
Molecular FormulaC7H8O5
Molecular Weight172.14 g/mol
Exact Mass172.04
IUPAC Name2-(hydroxymethyl)-5-methylperoxypyran-4-one
SMILESCOOc1coc(CO)cc1=O
InChIInChI=1S/C7H8O5/c1-10-12-7-4-11-5(3-8)2-6(7)9/h2,4,8H,3H2,1H3
InChIKeyBHDNGPYGLGOQSR-UHFFFAOYSA-N
XLogP0.07
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.14
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-5-methylperoxypyran-4-one?
The IUPAC name of 2-(hydroxymethyl)-5-methylperoxypyran-4-one (CID 138581133) is 2-(hydroxymethyl)-5-methylperoxypyran-4-one.
What is the SMILES notation for 2-(hydroxymethyl)-5-methylperoxypyran-4-one?
The canonical SMILES for 2-(hydroxymethyl)-5-methylperoxypyran-4-one is COOc1coc(CO)cc1=O.
What is the InChIKey of 2-(hydroxymethyl)-5-methylperoxypyran-4-one?
The InChIKey is BHDNGPYGLGOQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O5/c1-10-12-7-4-11-5(3-8)2-6(7)9/h2,4,8H,3H2,1H3.
What are the key properties of 2-(hydroxymethyl)-5-methylperoxypyran-4-one?
2-(hydroxymethyl)-5-methylperoxypyran-4-one has a molecular weight of 172.14 g/mol, XLogP of 0.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-5-methylperoxypyran-4-one is sourced from PubChem (CID 138581133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).