trioxane

C6H12O6 — CID 88655753

IUPACtrioxane
SMILESC1COOOC1.C1COOOC1
InChIInChI=1S/2C3H6O3/c2*1-2-4-6-5-3-1/h2*1-3H2
InChIKeyXGJDVGDNXYTBNE-UHFFFAOYSA-N
MW180.16 g/mol
LogP0.54
Rot. Bonds

About trioxane

trioxane (PubChem CID 88655753) has the molecular formula C6H12O6 and a molecular weight of 180.16 g/mol. Its IUPAC name is trioxane.

Molecular Properties

Compound Nametrioxane
PubChem CID88655753
Molecular FormulaC6H12O6
Molecular Weight180.16 g/mol
Exact Mass180.06
IUPAC Nametrioxane
SMILESC1COOOC1.C1COOOC1
InChIInChI=1S/2C3H6O3/c2*1-2-4-6-5-3-1/h2*1-3H2
InChIKeyXGJDVGDNXYTBNE-UHFFFAOYSA-N
XLogP0.54
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trioxane?
The IUPAC name of trioxane (CID 88655753) is trioxane.
What is the SMILES notation for trioxane?
The canonical SMILES for trioxane is C1COOOC1.C1COOOC1.
What is the InChIKey of trioxane?
The InChIKey is XGJDVGDNXYTBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3H6O3/c2*1-2-4-6-5-3-1/h2*1-3H2.
What are the key properties of trioxane?
trioxane has a molecular weight of 180.16 g/mol, XLogP of 0.54, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trioxane is sourced from PubChem (CID 88655753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).