5-butan-2-yl-2-ethynyl-2-methyl-1,3-dioxane

C11H18O2 — CID 89076546

IUPAC5-butan-2-yl-2-ethynyl-2-methyl-1,3-dioxane
SMILESC#CC1(C)OCC(C(C)CC)CO1
InChIInChI=1S/C11H18O2/c1-5-9(3)10-7-12-11(4,6-2)13-8-10/h2,9-10H,5,7-8H2,1,3-4H3
InChIKeyOPXAUGKYFPMKPP-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.04
Rot. Bonds2

About 5-butan-2-yl-2-ethynyl-2-methyl-1,3-dioxane

5-butan-2-yl-2-ethynyl-2-methyl-1,3-dioxane (PubChem CID 89076546) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 5-butan-2-yl-2-ethynyl-2-methyl-1,3-dioxane.

Molecular Properties

Compound Name5-butan-2-yl-2-ethynyl-2-methyl-1,3-dioxane
PubChem CID89076546
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name5-butan-2-yl-2-ethynyl-2-methyl-1,3-dioxane
SMILESC#CC1(C)OCC(C(C)CC)CO1
InChIInChI=1S/C11H18O2/c1-5-9(3)10-7-12-11(4,6-2)13-8-10/h2,9-10H,5,7-8H2,1,3-4H3
InChIKeyOPXAUGKYFPMKPP-UHFFFAOYSA-N
XLogP2.04
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-butan-2-yl-2-ethynyl-2-methyl-1,3-dioxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-2-ethynyl-2-methyl-1,3-dioxane?
The IUPAC name of 5-butan-2-yl-2-ethynyl-2-methyl-1,3-dioxane (CID 89076546) is 5-butan-2-yl-2-ethynyl-2-methyl-1,3-dioxane.
What is the SMILES notation for 5-butan-2-yl-2-ethynyl-2-methyl-1,3-dioxane?
The canonical SMILES for 5-butan-2-yl-2-ethynyl-2-methyl-1,3-dioxane is C#CC1(C)OCC(C(C)CC)CO1.
What is the InChIKey of 5-butan-2-yl-2-ethynyl-2-methyl-1,3-dioxane?
The InChIKey is OPXAUGKYFPMKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-5-9(3)10-7-12-11(4,6-2)13-8-10/h2,9-10H,5,7-8H2,1,3-4H3.
What are the key properties of 5-butan-2-yl-2-ethynyl-2-methyl-1,3-dioxane?
5-butan-2-yl-2-ethynyl-2-methyl-1,3-dioxane has a molecular weight of 182.26 g/mol, XLogP of 2.04, 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-ethynyl-2-methyl-1,3-dioxane is sourced from PubChem (CID 89076546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).