2,5,5-trimethyl-1,3-dioxane

C7H14O2 — CID 12517392

IUPAC2,5,5-trimethyl-1,3-dioxane
SMILESCC1OCC(C)(C)CO1
InChIInChI=1S/C7H14O2/c1-6-8-4-7(2,3)5-9-6/h6H,4-5H2,1-3H3
InChIKeyWKHMCZHHXYIWCS-UHFFFAOYSA-N
MW130.19 g/mol
LogP1.41
Rot. Bonds

About 2,5,5-trimethyl-1,3-dioxane

2,5,5-trimethyl-1,3-dioxane (PubChem CID 12517392) has the molecular formula C7H14O2 and a molecular weight of 130.19 g/mol. Its IUPAC name is 2,5,5-trimethyl-1,3-dioxane.

Molecular Properties

Compound Name2,5,5-trimethyl-1,3-dioxane
PubChem CID12517392
Molecular FormulaC7H14O2
Molecular Weight130.19 g/mol
Exact Mass130.10
IUPAC Name2,5,5-trimethyl-1,3-dioxane
SMILESCC1OCC(C)(C)CO1
InChIInChI=1S/C7H14O2/c1-6-8-4-7(2,3)5-9-6/h6H,4-5H2,1-3H3
InChIKeyWKHMCZHHXYIWCS-UHFFFAOYSA-N
XLogP1.41
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.19
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,5,5-trimethyl-1,3-dioxane?
The IUPAC name of 2,5,5-trimethyl-1,3-dioxane (CID 12517392) is 2,5,5-trimethyl-1,3-dioxane.
What is the SMILES notation for 2,5,5-trimethyl-1,3-dioxane?
The canonical SMILES for 2,5,5-trimethyl-1,3-dioxane is CC1OCC(C)(C)CO1.
What is the InChIKey of 2,5,5-trimethyl-1,3-dioxane?
The InChIKey is WKHMCZHHXYIWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2/c1-6-8-4-7(2,3)5-9-6/h6H,4-5H2,1-3H3.
What are the key properties of 2,5,5-trimethyl-1,3-dioxane?
2,5,5-trimethyl-1,3-dioxane has a molecular weight of 130.19 g/mol, XLogP of 1.41, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,5-trimethyl-1,3-dioxane is sourced from PubChem (CID 12517392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).