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

C11H14O2 — CID 89076526

IUPAC2,2-diethynyl-5-propan-2-yl-1,3-dioxane
SMILESC#CC1(C#C)OCC(C(C)C)CO1
InChIInChI=1S/C11H14O2/c1-5-11(6-2)12-7-10(8-13-11)9(3)4/h1-2,9-10H,7-8H2,3-4H3
InChIKeyKBXDDHHEDGYWPZ-UHFFFAOYSA-N
MW178.23 g/mol
LogP1.27
Rot. Bonds1

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

2,2-diethynyl-5-propan-2-yl-1,3-dioxane (PubChem CID 89076526) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 2,2-diethynyl-5-propan-2-yl-1,3-dioxane.

Molecular Properties

Compound Name2,2-diethynyl-5-propan-2-yl-1,3-dioxane
PubChem CID89076526
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name2,2-diethynyl-5-propan-2-yl-1,3-dioxane
SMILESC#CC1(C#C)OCC(C(C)C)CO1
InChIInChI=1S/C11H14O2/c1-5-11(6-2)12-7-10(8-13-11)9(3)4/h1-2,9-10H,7-8H2,3-4H3
InChIKeyKBXDDHHEDGYWPZ-UHFFFAOYSA-N
XLogP1.27
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.27
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 2,2-diethynyl-5-propan-2-yl-1,3-dioxane?
The IUPAC name of 2,2-diethynyl-5-propan-2-yl-1,3-dioxane (CID 89076526) is 2,2-diethynyl-5-propan-2-yl-1,3-dioxane.
What is the SMILES notation for 2,2-diethynyl-5-propan-2-yl-1,3-dioxane?
The canonical SMILES for 2,2-diethynyl-5-propan-2-yl-1,3-dioxane is C#CC1(C#C)OCC(C(C)C)CO1.
What is the InChIKey of 2,2-diethynyl-5-propan-2-yl-1,3-dioxane?
The InChIKey is KBXDDHHEDGYWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-5-11(6-2)12-7-10(8-13-11)9(3)4/h1-2,9-10H,7-8H2,3-4H3.
What are the key properties of 2,2-diethynyl-5-propan-2-yl-1,3-dioxane?
2,2-diethynyl-5-propan-2-yl-1,3-dioxane has a molecular weight of 178.23 g/mol, XLogP of 1.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethynyl-5-propan-2-yl-1,3-dioxane is sourced from PubChem (CID 89076526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).