3,4-ditert-butyldioxetane

C10H20O2 — CID 156635298

IUPAC3,4-ditert-butyldioxetane
SMILESCC(C)(C)C1OOC1C(C)(C)C
InChIInChI=1S/C10H20O2/c1-9(2,3)7-8(12-11-7)10(4,5)6/h7-8H,1-6H3
InChIKeyAVULRBBIKKTWJW-UHFFFAOYSA-N
MW172.27 g/mol
LogP2.78
Rot. Bonds

About 3,4-ditert-butyldioxetane

3,4-ditert-butyldioxetane (PubChem CID 156635298) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is 3,4-ditert-butyldioxetane.

Molecular Properties

Compound Name3,4-ditert-butyldioxetane
PubChem CID156635298
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name3,4-ditert-butyldioxetane
SMILESCC(C)(C)C1OOC1C(C)(C)C
InChIInChI=1S/C10H20O2/c1-9(2,3)7-8(12-11-7)10(4,5)6/h7-8H,1-6H3
InChIKeyAVULRBBIKKTWJW-UHFFFAOYSA-N
XLogP2.78
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,4-ditert-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 3,4-ditert-butyldioxetane?
The IUPAC name of 3,4-ditert-butyldioxetane (CID 156635298) is 3,4-ditert-butyldioxetane.
What is the SMILES notation for 3,4-ditert-butyldioxetane?
The canonical SMILES for 3,4-ditert-butyldioxetane is CC(C)(C)C1OOC1C(C)(C)C.
What is the InChIKey of 3,4-ditert-butyldioxetane?
The InChIKey is AVULRBBIKKTWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-9(2,3)7-8(12-11-7)10(4,5)6/h7-8H,1-6H3.
What are the key properties of 3,4-ditert-butyldioxetane?
3,4-ditert-butyldioxetane has a molecular weight of 172.27 g/mol, XLogP of 2.78, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-ditert-butyldioxetane is sourced from PubChem (CID 156635298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).