4,4,5-trimethyldioxane

C7H14O2 — CID 23340254

IUPAC4,4,5-trimethyldioxane
SMILESCC1COOCC1(C)C
InChIInChI=1S/C7H14O2/c1-6-4-8-9-5-7(6,2)3/h6H,4-5H2,1-3H3
InChIKeyXTUZTNUTNGMADC-UHFFFAOYSA-N
MW130.19 g/mol
LogP1.61
Rot. Bonds

About 4,4,5-trimethyldioxane

4,4,5-trimethyldioxane (PubChem CID 23340254) has the molecular formula C7H14O2 and a molecular weight of 130.19 g/mol. Its IUPAC name is 4,4,5-trimethyldioxane.

Molecular Properties

Compound Name4,4,5-trimethyldioxane
PubChem CID23340254
Molecular FormulaC7H14O2
Molecular Weight130.19 g/mol
Exact Mass130.10
IUPAC Name4,4,5-trimethyldioxane
SMILESCC1COOCC1(C)C
InChIInChI=1S/C7H14O2/c1-6-4-8-9-5-7(6,2)3/h6H,4-5H2,1-3H3
InChIKeyXTUZTNUTNGMADC-UHFFFAOYSA-N
XLogP1.61
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 ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,5-trimethyldioxane?
The IUPAC name of 4,4,5-trimethyldioxane (CID 23340254) is 4,4,5-trimethyldioxane.
What is the SMILES notation for 4,4,5-trimethyldioxane?
The canonical SMILES for 4,4,5-trimethyldioxane is CC1COOCC1(C)C.
What is the InChIKey of 4,4,5-trimethyldioxane?
The InChIKey is XTUZTNUTNGMADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2/c1-6-4-8-9-5-7(6,2)3/h6H,4-5H2,1-3H3.
What are the key properties of 4,4,5-trimethyldioxane?
4,4,5-trimethyldioxane has a molecular weight of 130.19 g/mol, XLogP of 1.61, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5-trimethyldioxane is sourced from PubChem (CID 23340254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).