3,3,5-trimethyl-1,2,4-trioxepane

C7H14O3 — CID 142598026

IUPAC3,3,5-trimethyl-1,2,4-trioxepane
SMILESCC1CCOOC(C)(C)O1
InChIInChI=1S/C7H14O3/c1-6-4-5-8-10-7(2,3)9-6/h6H,4-5H2,1-3H3
InChIKeyVQICIUPEDFYNJG-UHFFFAOYSA-N
MW146.19 g/mol
LogP1.48
Rot. Bonds

About 3,3,5-trimethyl-1,2,4-trioxepane

3,3,5-trimethyl-1,2,4-trioxepane (PubChem CID 142598026) has the molecular formula C7H14O3 and a molecular weight of 146.19 g/mol. Its IUPAC name is 3,3,5-trimethyl-1,2,4-trioxepane.

Molecular Properties

Compound Name3,3,5-trimethyl-1,2,4-trioxepane
PubChem CID142598026
Molecular FormulaC7H14O3
Molecular Weight146.19 g/mol
Exact Mass146.09
IUPAC Name3,3,5-trimethyl-1,2,4-trioxepane
SMILESCC1CCOOC(C)(C)O1
InChIInChI=1S/C7H14O3/c1-6-4-5-8-10-7(2,3)9-6/h6H,4-5H2,1-3H3
InChIKeyVQICIUPEDFYNJG-UHFFFAOYSA-N
XLogP1.48
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.19
LogP ≤ 51.48
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 3,3,5-trimethyl-1,2,4-trioxepane?
The IUPAC name of 3,3,5-trimethyl-1,2,4-trioxepane (CID 142598026) is 3,3,5-trimethyl-1,2,4-trioxepane.
What is the SMILES notation for 3,3,5-trimethyl-1,2,4-trioxepane?
The canonical SMILES for 3,3,5-trimethyl-1,2,4-trioxepane is CC1CCOOC(C)(C)O1.
What is the InChIKey of 3,3,5-trimethyl-1,2,4-trioxepane?
The InChIKey is VQICIUPEDFYNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3/c1-6-4-5-8-10-7(2,3)9-6/h6H,4-5H2,1-3H3.
What are the key properties of 3,3,5-trimethyl-1,2,4-trioxepane?
3,3,5-trimethyl-1,2,4-trioxepane has a molecular weight of 146.19 g/mol, XLogP of 1.48, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5-trimethyl-1,2,4-trioxepane is sourced from PubChem (CID 142598026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).