3,4-ditert-butyloxane

C13H26O — CID 20635135

IUPAC3,4-ditert-butyloxane
SMILESCC(C)(C)C1CCOCC1C(C)(C)C
InChIInChI=1S/C13H26O/c1-12(2,3)10-7-8-14-9-11(10)13(4,5)6/h10-11H,7-9H2,1-6H3
InChIKeyPDCRURWYPNZVDS-UHFFFAOYSA-N
MW198.35 g/mol
LogP3.73
Rot. Bonds

About 3,4-ditert-butyloxane

3,4-ditert-butyloxane (PubChem CID 20635135) has the molecular formula C13H26O and a molecular weight of 198.35 g/mol. Its IUPAC name is 3,4-ditert-butyloxane.

Molecular Properties

Compound Name3,4-ditert-butyloxane
PubChem CID20635135
Molecular FormulaC13H26O
Molecular Weight198.35 g/mol
Exact Mass198.20
IUPAC Name3,4-ditert-butyloxane
SMILESCC(C)(C)C1CCOCC1C(C)(C)C
InChIInChI=1S/C13H26O/c1-12(2,3)10-7-8-14-9-11(10)13(4,5)6/h10-11H,7-9H2,1-6H3
InChIKeyPDCRURWYPNZVDS-UHFFFAOYSA-N
XLogP3.73
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 ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,4-ditert-butyloxane?
The IUPAC name of 3,4-ditert-butyloxane (CID 20635135) is 3,4-ditert-butyloxane.
What is the SMILES notation for 3,4-ditert-butyloxane?
The canonical SMILES for 3,4-ditert-butyloxane is CC(C)(C)C1CCOCC1C(C)(C)C.
What is the InChIKey of 3,4-ditert-butyloxane?
The InChIKey is PDCRURWYPNZVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O/c1-12(2,3)10-7-8-14-9-11(10)13(4,5)6/h10-11H,7-9H2,1-6H3.
What are the key properties of 3,4-ditert-butyloxane?
3,4-ditert-butyloxane has a molecular weight of 198.35 g/mol, XLogP of 3.73, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-ditert-butyloxane is sourced from PubChem (CID 20635135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).