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

C9H14O2 — CID 89076528

IUPAC2-ethynyl-5-propan-2-yl-1,3-dioxane
SMILESC#CC1OCC(C(C)C)CO1
InChIInChI=1S/C9H14O2/c1-4-9-10-5-8(6-11-9)7(2)3/h1,7-9H,5-6H2,2-3H3
InChIKeyCJYYFXBTJGRPQJ-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.26
Rot. Bonds1

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

2-ethynyl-5-propan-2-yl-1,3-dioxane (PubChem CID 89076528) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 2-ethynyl-5-propan-2-yl-1,3-dioxane.

Molecular Properties

Compound Name2-ethynyl-5-propan-2-yl-1,3-dioxane
PubChem CID89076528
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name2-ethynyl-5-propan-2-yl-1,3-dioxane
SMILESC#CC1OCC(C(C)C)CO1
InChIInChI=1S/C9H14O2/c1-4-9-10-5-8(6-11-9)7(2)3/h1,7-9H,5-6H2,2-3H3
InChIKeyCJYYFXBTJGRPQJ-UHFFFAOYSA-N
XLogP1.26
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 ≤ 51.26
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-ethynyl-5-propan-2-yl-1,3-dioxane?
The IUPAC name of 2-ethynyl-5-propan-2-yl-1,3-dioxane (CID 89076528) is 2-ethynyl-5-propan-2-yl-1,3-dioxane.
What is the SMILES notation for 2-ethynyl-5-propan-2-yl-1,3-dioxane?
The canonical SMILES for 2-ethynyl-5-propan-2-yl-1,3-dioxane is C#CC1OCC(C(C)C)CO1.
What is the InChIKey of 2-ethynyl-5-propan-2-yl-1,3-dioxane?
The InChIKey is CJYYFXBTJGRPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-4-9-10-5-8(6-11-9)7(2)3/h1,7-9H,5-6H2,2-3H3.
What are the key properties of 2-ethynyl-5-propan-2-yl-1,3-dioxane?
2-ethynyl-5-propan-2-yl-1,3-dioxane has a molecular weight of 154.21 g/mol, XLogP of 1.26, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-5-propan-2-yl-1,3-dioxane is sourced from PubChem (CID 89076528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).