4-(hydroperoxymethyl)-5-methyl-1,3-dioxol-2-one

C5H6O5 — CID 118882285

IUPAC4-(hydroperoxymethyl)-5-methyl-1,3-dioxol-2-one
SMILESCc1oc(=O)oc1COO
InChIInChI=1S/C5H6O5/c1-3-4(2-8-7)10-5(6)9-3/h7H,2H2,1H3
InChIKeyXLJLXALELYKRPL-UHFFFAOYSA-N
MW146.10 g/mol
LogP0.53
Rot. Bonds2

About 4-(hydroperoxymethyl)-5-methyl-1,3-dioxol-2-one

4-(hydroperoxymethyl)-5-methyl-1,3-dioxol-2-one (PubChem CID 118882285) has the molecular formula C5H6O5 and a molecular weight of 146.10 g/mol. Its IUPAC name is 4-(hydroperoxymethyl)-5-methyl-1,3-dioxol-2-one.

Molecular Properties

Compound Name4-(hydroperoxymethyl)-5-methyl-1,3-dioxol-2-one
PubChem CID118882285
Molecular FormulaC5H6O5
Molecular Weight146.10 g/mol
Exact Mass146.02
IUPAC Name4-(hydroperoxymethyl)-5-methyl-1,3-dioxol-2-one
SMILESCc1oc(=O)oc1COO
InChIInChI=1S/C5H6O5/c1-3-4(2-8-7)10-5(6)9-3/h7H,2H2,1H3
InChIKeyXLJLXALELYKRPL-UHFFFAOYSA-N
XLogP0.53
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.10
LogP ≤ 50.53
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 4-(hydroperoxymethyl)-5-methyl-1,3-dioxol-2-one?
The IUPAC name of 4-(hydroperoxymethyl)-5-methyl-1,3-dioxol-2-one (CID 118882285) is 4-(hydroperoxymethyl)-5-methyl-1,3-dioxol-2-one.
What is the SMILES notation for 4-(hydroperoxymethyl)-5-methyl-1,3-dioxol-2-one?
The canonical SMILES for 4-(hydroperoxymethyl)-5-methyl-1,3-dioxol-2-one is Cc1oc(=O)oc1COO.
What is the InChIKey of 4-(hydroperoxymethyl)-5-methyl-1,3-dioxol-2-one?
The InChIKey is XLJLXALELYKRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O5/c1-3-4(2-8-7)10-5(6)9-3/h7H,2H2,1H3.
What are the key properties of 4-(hydroperoxymethyl)-5-methyl-1,3-dioxol-2-one?
4-(hydroperoxymethyl)-5-methyl-1,3-dioxol-2-one has a molecular weight of 146.10 g/mol, XLogP of 0.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroperoxymethyl)-5-methyl-1,3-dioxol-2-one is sourced from PubChem (CID 118882285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).