5-butan-2-yl-2,2-diethynyl-1,3-dioxane

C12H16O2 — CID 89076543

IUPAC5-butan-2-yl-2,2-diethynyl-1,3-dioxane
SMILESC#CC1(C#C)OCC(C(C)CC)CO1
InChIInChI=1S/C12H16O2/c1-5-10(4)11-8-13-12(6-2,7-3)14-9-11/h2-3,10-11H,5,8-9H2,1,4H3
InChIKeyLVJJEXHYZZCELW-UHFFFAOYSA-N
MW192.26 g/mol
LogP1.66
Rot. Bonds2

About 5-butan-2-yl-2,2-diethynyl-1,3-dioxane

5-butan-2-yl-2,2-diethynyl-1,3-dioxane (PubChem CID 89076543) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 5-butan-2-yl-2,2-diethynyl-1,3-dioxane.

Molecular Properties

Compound Name5-butan-2-yl-2,2-diethynyl-1,3-dioxane
PubChem CID89076543
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name5-butan-2-yl-2,2-diethynyl-1,3-dioxane
SMILESC#CC1(C#C)OCC(C(C)CC)CO1
InChIInChI=1S/C12H16O2/c1-5-10(4)11-8-13-12(6-2,7-3)14-9-11/h2-3,10-11H,5,8-9H2,1,4H3
InChIKeyLVJJEXHYZZCELW-UHFFFAOYSA-N
XLogP1.66
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 51.66
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-butan-2-yl-2,2-diethynyl-1,3-dioxane?
The IUPAC name of 5-butan-2-yl-2,2-diethynyl-1,3-dioxane (CID 89076543) is 5-butan-2-yl-2,2-diethynyl-1,3-dioxane.
What is the SMILES notation for 5-butan-2-yl-2,2-diethynyl-1,3-dioxane?
The canonical SMILES for 5-butan-2-yl-2,2-diethynyl-1,3-dioxane is C#CC1(C#C)OCC(C(C)CC)CO1.
What is the InChIKey of 5-butan-2-yl-2,2-diethynyl-1,3-dioxane?
The InChIKey is LVJJEXHYZZCELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-5-10(4)11-8-13-12(6-2,7-3)14-9-11/h2-3,10-11H,5,8-9H2,1,4H3.
What are the key properties of 5-butan-2-yl-2,2-diethynyl-1,3-dioxane?
5-butan-2-yl-2,2-diethynyl-1,3-dioxane has a molecular weight of 192.26 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-2,2-diethynyl-1,3-dioxane is sourced from PubChem (CID 89076543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).