4-butan-2-yl-2,2-diethynyl-1,3-dioxolane

C11H14O2 — CID 89076464

IUPAC4-butan-2-yl-2,2-diethynyl-1,3-dioxolane
SMILESC#CC1(C#C)OCC(C(C)CC)O1
InChIInChI=1S/C11H14O2/c1-5-9(4)10-8-12-11(6-2,7-3)13-10/h2-3,9-10H,5,8H2,1,4H3
InChIKeyLYYTZCVOIFWBPT-UHFFFAOYSA-N
MW178.23 g/mol
LogP1.41
Rot. Bonds2

About 4-butan-2-yl-2,2-diethynyl-1,3-dioxolane

4-butan-2-yl-2,2-diethynyl-1,3-dioxolane (PubChem CID 89076464) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 4-butan-2-yl-2,2-diethynyl-1,3-dioxolane.

Molecular Properties

Compound Name4-butan-2-yl-2,2-diethynyl-1,3-dioxolane
PubChem CID89076464
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name4-butan-2-yl-2,2-diethynyl-1,3-dioxolane
SMILESC#CC1(C#C)OCC(C(C)CC)O1
InChIInChI=1S/C11H14O2/c1-5-9(4)10-8-12-11(6-2,7-3)13-10/h2-3,9-10H,5,8H2,1,4H3
InChIKeyLYYTZCVOIFWBPT-UHFFFAOYSA-N
XLogP1.41
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-butan-2-yl-2,2-diethynyl-1,3-dioxolane 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 4-butan-2-yl-2,2-diethynyl-1,3-dioxolane?
The IUPAC name of 4-butan-2-yl-2,2-diethynyl-1,3-dioxolane (CID 89076464) is 4-butan-2-yl-2,2-diethynyl-1,3-dioxolane.
What is the SMILES notation for 4-butan-2-yl-2,2-diethynyl-1,3-dioxolane?
The canonical SMILES for 4-butan-2-yl-2,2-diethynyl-1,3-dioxolane is C#CC1(C#C)OCC(C(C)CC)O1.
What is the InChIKey of 4-butan-2-yl-2,2-diethynyl-1,3-dioxolane?
The InChIKey is LYYTZCVOIFWBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-5-9(4)10-8-12-11(6-2,7-3)13-10/h2-3,9-10H,5,8H2,1,4H3.
What are the key properties of 4-butan-2-yl-2,2-diethynyl-1,3-dioxolane?
4-butan-2-yl-2,2-diethynyl-1,3-dioxolane has a molecular weight of 178.23 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-2,2-diethynyl-1,3-dioxolane is sourced from PubChem (CID 89076464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).