5-ethyl-2-ethynyl-2-methyl-1,3-dioxane

C9H14O2 — CID 89076498

IUPAC5-ethyl-2-ethynyl-2-methyl-1,3-dioxane
SMILESC#CC1(C)OCC(CC)CO1
InChIInChI=1S/C9H14O2/c1-4-8-6-10-9(3,5-2)11-7-8/h2,8H,4,6-7H2,1,3H3
InChIKeySSQDRODVRUHEFF-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.41
Rot. Bonds1

About 5-ethyl-2-ethynyl-2-methyl-1,3-dioxane

5-ethyl-2-ethynyl-2-methyl-1,3-dioxane (PubChem CID 89076498) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 5-ethyl-2-ethynyl-2-methyl-1,3-dioxane.

Molecular Properties

Compound Name5-ethyl-2-ethynyl-2-methyl-1,3-dioxane
PubChem CID89076498
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name5-ethyl-2-ethynyl-2-methyl-1,3-dioxane
SMILESC#CC1(C)OCC(CC)CO1
InChIInChI=1S/C9H14O2/c1-4-8-6-10-9(3,5-2)11-7-8/h2,8H,4,6-7H2,1,3H3
InChIKeySSQDRODVRUHEFF-UHFFFAOYSA-N
XLogP1.41
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-ethynyl-2-methyl-1,3-dioxane?
The IUPAC name of 5-ethyl-2-ethynyl-2-methyl-1,3-dioxane (CID 89076498) is 5-ethyl-2-ethynyl-2-methyl-1,3-dioxane.
What is the SMILES notation for 5-ethyl-2-ethynyl-2-methyl-1,3-dioxane?
The canonical SMILES for 5-ethyl-2-ethynyl-2-methyl-1,3-dioxane is C#CC1(C)OCC(CC)CO1.
What is the InChIKey of 5-ethyl-2-ethynyl-2-methyl-1,3-dioxane?
The InChIKey is SSQDRODVRUHEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-4-8-6-10-9(3,5-2)11-7-8/h2,8H,4,6-7H2,1,3H3.
What are the key properties of 5-ethyl-2-ethynyl-2-methyl-1,3-dioxane?
5-ethyl-2-ethynyl-2-methyl-1,3-dioxane has a molecular weight of 154.21 g/mol, XLogP of 1.41, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-ethynyl-2-methyl-1,3-dioxane is sourced from PubChem (CID 89076498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).