1,2,4-trioxonane

C6H12O3 — CID 139949049

IUPAC1,2,4-trioxonane
SMILESC1CCOCOOCC1
InChIInChI=1S/C6H12O3/c1-2-4-7-6-9-8-5-3-1/h1-6H2
InChIKeyVSRDYCMBNBCJPG-UHFFFAOYSA-N
MW132.16 g/mol
LogP1.09
Rot. Bonds

About 1,2,4-trioxonane

1,2,4-trioxonane (PubChem CID 139949049) has the molecular formula C6H12O3 and a molecular weight of 132.16 g/mol. Its IUPAC name is 1,2,4-trioxonane.

Molecular Properties

Compound Name1,2,4-trioxonane
PubChem CID139949049
Molecular FormulaC6H12O3
Molecular Weight132.16 g/mol
Exact Mass132.08
IUPAC Name1,2,4-trioxonane
SMILESC1CCOCOOCC1
InChIInChI=1S/C6H12O3/c1-2-4-7-6-9-8-5-3-1/h1-6H2
InChIKeyVSRDYCMBNBCJPG-UHFFFAOYSA-N
XLogP1.09
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.16
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,4-trioxonane?
The IUPAC name of 1,2,4-trioxonane (CID 139949049) is 1,2,4-trioxonane.
What is the SMILES notation for 1,2,4-trioxonane?
The canonical SMILES for 1,2,4-trioxonane is C1CCOCOOCC1.
What is the InChIKey of 1,2,4-trioxonane?
The InChIKey is VSRDYCMBNBCJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3/c1-2-4-7-6-9-8-5-3-1/h1-6H2.
What are the key properties of 1,2,4-trioxonane?
1,2,4-trioxonane has a molecular weight of 132.16 g/mol, XLogP of 1.09, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-trioxonane is sourced from PubChem (CID 139949049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).