4,4-ditert-butyloxane

C13H26O — CID 22953095

IUPAC4,4-ditert-butyloxane
SMILESCC(C)(C)C1(C(C)(C)C)CCOCC1
InChIInChI=1S/C13H26O/c1-11(2,3)13(12(4,5)6)7-9-14-10-8-13/h7-10H2,1-6H3
InChIKeyJJTVKUKJOCRLMP-UHFFFAOYSA-N
MW198.35 g/mol
LogP3.88
Rot. Bonds

About 4,4-ditert-butyloxane

4,4-ditert-butyloxane (PubChem CID 22953095) has the molecular formula C13H26O and a molecular weight of 198.35 g/mol. Its IUPAC name is 4,4-ditert-butyloxane.

Molecular Properties

Compound Name4,4-ditert-butyloxane
PubChem CID22953095
Molecular FormulaC13H26O
Molecular Weight198.35 g/mol
Exact Mass198.20
IUPAC Name4,4-ditert-butyloxane
SMILESCC(C)(C)C1(C(C)(C)C)CCOCC1
InChIInChI=1S/C13H26O/c1-11(2,3)13(12(4,5)6)7-9-14-10-8-13/h7-10H2,1-6H3
InChIKeyJJTVKUKJOCRLMP-UHFFFAOYSA-N
XLogP3.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.35
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4,4-ditert-butyloxane 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 4,4-ditert-butyloxane?
The IUPAC name of 4,4-ditert-butyloxane (CID 22953095) is 4,4-ditert-butyloxane.
What is the SMILES notation for 4,4-ditert-butyloxane?
The canonical SMILES for 4,4-ditert-butyloxane is CC(C)(C)C1(C(C)(C)C)CCOCC1.
What is the InChIKey of 4,4-ditert-butyloxane?
The InChIKey is JJTVKUKJOCRLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O/c1-11(2,3)13(12(4,5)6)7-9-14-10-8-13/h7-10H2,1-6H3.
What are the key properties of 4,4-ditert-butyloxane?
4,4-ditert-butyloxane has a molecular weight of 198.35 g/mol, XLogP of 3.88, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-ditert-butyloxane is sourced from PubChem (CID 22953095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).