4,5-dihydrotrioxepine

C4H6O3 — CID 134692348

IUPAC4,5-dihydrotrioxepine
SMILESC1=COOOCC1
InChIInChI=1S/C4H6O3/c1-2-4-6-7-5-3-1/h1,3H,2,4H2
InChIKeyNQWOEZIGSLXVBP-UHFFFAOYSA-N
MW102.09 g/mol
LogP0.78
Rot. Bonds

About 4,5-dihydrotrioxepine

4,5-dihydrotrioxepine (PubChem CID 134692348) has the molecular formula C4H6O3 and a molecular weight of 102.09 g/mol. Its IUPAC name is 4,5-dihydrotrioxepine.

Molecular Properties

Compound Name4,5-dihydrotrioxepine
PubChem CID134692348
Molecular FormulaC4H6O3
Molecular Weight102.09 g/mol
Exact Mass102.03
IUPAC Name4,5-dihydrotrioxepine
SMILESC1=COOOCC1
InChIInChI=1S/C4H6O3/c1-2-4-6-7-5-3-1/h1,3H,2,4H2
InChIKeyNQWOEZIGSLXVBP-UHFFFAOYSA-N
XLogP0.78
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500102.09
LogP ≤ 50.78
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 4,5-dihydrotrioxepine?
The IUPAC name of 4,5-dihydrotrioxepine (CID 134692348) is 4,5-dihydrotrioxepine.
What is the SMILES notation for 4,5-dihydrotrioxepine?
The canonical SMILES for 4,5-dihydrotrioxepine is C1=COOOCC1.
What is the InChIKey of 4,5-dihydrotrioxepine?
The InChIKey is NQWOEZIGSLXVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O3/c1-2-4-6-7-5-3-1/h1,3H,2,4H2.
What are the key properties of 4,5-dihydrotrioxepine?
4,5-dihydrotrioxepine has a molecular weight of 102.09 g/mol, XLogP of 0.78, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydrotrioxepine is sourced from PubChem (CID 134692348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).