2-tert-butyl-1,4-dioxane

C8H16O2 — CID 23383453

IUPAC2-tert-butyl-1,4-dioxane
SMILESCC(C)(C)C1COCCO1
InChIInChI=1S/C8H16O2/c1-8(2,3)7-6-9-4-5-10-7/h7H,4-6H2,1-3H3
InChIKeyXKQUZBGOHGUHQA-UHFFFAOYSA-N
MW144.21 g/mol
LogP1.45
Rot. Bonds

About 2-tert-butyl-1,4-dioxane

2-tert-butyl-1,4-dioxane (PubChem CID 23383453) has the molecular formula C8H16O2 and a molecular weight of 144.21 g/mol. Its IUPAC name is 2-tert-butyl-1,4-dioxane.

Molecular Properties

Compound Name2-tert-butyl-1,4-dioxane
PubChem CID23383453
Molecular FormulaC8H16O2
Molecular Weight144.21 g/mol
Exact Mass144.12
IUPAC Name2-tert-butyl-1,4-dioxane
SMILESCC(C)(C)C1COCCO1
InChIInChI=1S/C8H16O2/c1-8(2,3)7-6-9-4-5-10-7/h7H,4-6H2,1-3H3
InChIKeyXKQUZBGOHGUHQA-UHFFFAOYSA-N
XLogP1.45
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.21
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1,4-dioxane?
The IUPAC name of 2-tert-butyl-1,4-dioxane (CID 23383453) is 2-tert-butyl-1,4-dioxane.
What is the SMILES notation for 2-tert-butyl-1,4-dioxane?
The canonical SMILES for 2-tert-butyl-1,4-dioxane is CC(C)(C)C1COCCO1.
What is the InChIKey of 2-tert-butyl-1,4-dioxane?
The InChIKey is XKQUZBGOHGUHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2/c1-8(2,3)7-6-9-4-5-10-7/h7H,4-6H2,1-3H3.
What are the key properties of 2-tert-butyl-1,4-dioxane?
2-tert-butyl-1,4-dioxane has a molecular weight of 144.21 g/mol, XLogP of 1.45, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1,4-dioxane is sourced from PubChem (CID 23383453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).