3-tert-butyl-3-methyldioxetane

C7H14O2 — CID 12951315

IUPAC3-tert-butyl-3-methyldioxetane
SMILESCC(C)(C)C1(C)COO1
InChIInChI=1S/C7H14O2/c1-6(2,3)7(4)5-8-9-7/h5H2,1-4H3
InChIKeyAYEIRBAPSLNYFY-UHFFFAOYSA-N
MW130.19 g/mol
LogP1.75
Rot. Bonds

About 3-tert-butyl-3-methyldioxetane

3-tert-butyl-3-methyldioxetane (PubChem CID 12951315) has the molecular formula C7H14O2 and a molecular weight of 130.19 g/mol. Its IUPAC name is 3-tert-butyl-3-methyldioxetane.

Molecular Properties

Compound Name3-tert-butyl-3-methyldioxetane
PubChem CID12951315
Molecular FormulaC7H14O2
Molecular Weight130.19 g/mol
Exact Mass130.10
IUPAC Name3-tert-butyl-3-methyldioxetane
SMILESCC(C)(C)C1(C)COO1
InChIInChI=1S/C7H14O2/c1-6(2,3)7(4)5-8-9-7/h5H2,1-4H3
InChIKeyAYEIRBAPSLNYFY-UHFFFAOYSA-N
XLogP1.75
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.19
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-tert-butyl-3-methyldioxetane?
The IUPAC name of 3-tert-butyl-3-methyldioxetane (CID 12951315) is 3-tert-butyl-3-methyldioxetane.
What is the SMILES notation for 3-tert-butyl-3-methyldioxetane?
The canonical SMILES for 3-tert-butyl-3-methyldioxetane is CC(C)(C)C1(C)COO1.
What is the InChIKey of 3-tert-butyl-3-methyldioxetane?
The InChIKey is AYEIRBAPSLNYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2/c1-6(2,3)7(4)5-8-9-7/h5H2,1-4H3.
What are the key properties of 3-tert-butyl-3-methyldioxetane?
3-tert-butyl-3-methyldioxetane has a molecular weight of 130.19 g/mol, XLogP of 1.75, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-3-methyldioxetane is sourced from PubChem (CID 12951315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).