3-tert-butyldioxetane

C6H12O2 — CID 56995815

IUPAC3-tert-butyldioxetane
SMILESCC(C)(C)C1COO1
InChIInChI=1S/C6H12O2/c1-6(2,3)5-4-7-8-5/h5H,4H2,1-3H3
InChIKeyOMVBJNVPJNAHHE-UHFFFAOYSA-N
MW116.16 g/mol
LogP1.36
Rot. Bonds

About 3-tert-butyldioxetane

3-tert-butyldioxetane (PubChem CID 56995815) has the molecular formula C6H12O2 and a molecular weight of 116.16 g/mol. Its IUPAC name is 3-tert-butyldioxetane.

Molecular Properties

Compound Name3-tert-butyldioxetane
PubChem CID56995815
Molecular FormulaC6H12O2
Molecular Weight116.16 g/mol
Exact Mass116.08
IUPAC Name3-tert-butyldioxetane
SMILESCC(C)(C)C1COO1
InChIInChI=1S/C6H12O2/c1-6(2,3)5-4-7-8-5/h5H,4H2,1-3H3
InChIKeyOMVBJNVPJNAHHE-UHFFFAOYSA-N
XLogP1.36
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.16
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-tert-butyldioxetane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyldioxetane?
The IUPAC name of 3-tert-butyldioxetane (CID 56995815) is 3-tert-butyldioxetane.
What is the SMILES notation for 3-tert-butyldioxetane?
The canonical SMILES for 3-tert-butyldioxetane is CC(C)(C)C1COO1.
What is the InChIKey of 3-tert-butyldioxetane?
The InChIKey is OMVBJNVPJNAHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2/c1-6(2,3)5-4-7-8-5/h5H,4H2,1-3H3.
What are the key properties of 3-tert-butyldioxetane?
3-tert-butyldioxetane has a molecular weight of 116.16 g/mol, XLogP of 1.36, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyldioxetane is sourced from PubChem (CID 56995815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).