trioxepane

C4H8O3 — CID 22026430

IUPACtrioxepane
SMILESC1CCOOOC1
InChIInChI=1S/C4H8O3/c1-2-4-6-7-5-3-1/h1-4H2
InChIKeyQQIVNUPLBOUZMR-UHFFFAOYSA-N
MW104.11 g/mol
LogP0.66
Rot. Bonds

About trioxepane

trioxepane (PubChem CID 22026430) has the molecular formula C4H8O3 and a molecular weight of 104.11 g/mol. Its IUPAC name is trioxepane.

Molecular Properties

Compound Nametrioxepane
PubChem CID22026430
Molecular FormulaC4H8O3
Molecular Weight104.11 g/mol
Exact Mass104.05
IUPAC Nametrioxepane
SMILESC1CCOOOC1
InChIInChI=1S/C4H8O3/c1-2-4-6-7-5-3-1/h1-4H2
InChIKeyQQIVNUPLBOUZMR-UHFFFAOYSA-N
XLogP0.66
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.11
LogP ≤ 50.66
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 trioxepane?
The IUPAC name of trioxepane (CID 22026430) is trioxepane.
What is the SMILES notation for trioxepane?
The canonical SMILES for trioxepane is C1CCOOOC1.
What is the InChIKey of trioxepane?
The InChIKey is QQIVNUPLBOUZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O3/c1-2-4-6-7-5-3-1/h1-4H2.
What are the key properties of trioxepane?
trioxepane has a molecular weight of 104.11 g/mol, XLogP of 0.66, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trioxepane is sourced from PubChem (CID 22026430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).