1,2,5-trioxonane

C6H12O3 — CID 59717904

IUPAC1,2,5-trioxonane
SMILESC1CCOOCCOC1
InChIInChI=1S/C6H12O3/c1-2-4-8-9-6-5-7-3-1/h1-6H2
InChIKeyRLGBVNJFYUPOFY-UHFFFAOYSA-N
MW132.16 g/mol
LogP0.75
Rot. Bonds

About 1,2,5-trioxonane

1,2,5-trioxonane (PubChem CID 59717904) has the molecular formula C6H12O3 and a molecular weight of 132.16 g/mol. Its IUPAC name is 1,2,5-trioxonane.

Molecular Properties

Compound Name1,2,5-trioxonane
PubChem CID59717904
Molecular FormulaC6H12O3
Molecular Weight132.16 g/mol
Exact Mass132.08
IUPAC Name1,2,5-trioxonane
SMILESC1CCOOCCOC1
InChIInChI=1S/C6H12O3/c1-2-4-8-9-6-5-7-3-1/h1-6H2
InChIKeyRLGBVNJFYUPOFY-UHFFFAOYSA-N
XLogP0.75
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 ≤ 50.75
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 1,2,5-trioxonane?
The IUPAC name of 1,2,5-trioxonane (CID 59717904) is 1,2,5-trioxonane.
What is the SMILES notation for 1,2,5-trioxonane?
The canonical SMILES for 1,2,5-trioxonane is C1CCOOCCOC1.
What is the InChIKey of 1,2,5-trioxonane?
The InChIKey is RLGBVNJFYUPOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3/c1-2-4-8-9-6-5-7-3-1/h1-6H2.
What are the key properties of 1,2,5-trioxonane?
1,2,5-trioxonane has a molecular weight of 132.16 g/mol, XLogP of 0.75, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,5-trioxonane is sourced from PubChem (CID 59717904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).