4-ethynyl-4,5-dimethyl-1,3-dioxane

C8H12O2 — CID 71434446

IUPAC4-ethynyl-4,5-dimethyl-1,3-dioxane
SMILESC#CC1(C)OCOCC1C
InChIInChI=1S/C8H12O2/c1-4-8(3)7(2)5-9-6-10-8/h1,7H,5-6H2,2-3H3
InChIKeyJFEITSCXRDAUDA-UHFFFAOYSA-N
MW140.18 g/mol
LogP1.02
Rot. Bonds

About 4-ethynyl-4,5-dimethyl-1,3-dioxane

4-ethynyl-4,5-dimethyl-1,3-dioxane (PubChem CID 71434446) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is 4-ethynyl-4,5-dimethyl-1,3-dioxane.

Molecular Properties

Compound Name4-ethynyl-4,5-dimethyl-1,3-dioxane
PubChem CID71434446
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name4-ethynyl-4,5-dimethyl-1,3-dioxane
SMILESC#CC1(C)OCOCC1C
InChIInChI=1S/C8H12O2/c1-4-8(3)7(2)5-9-6-10-8/h1,7H,5-6H2,2-3H3
InChIKeyJFEITSCXRDAUDA-UHFFFAOYSA-N
XLogP1.02
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.02
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 4-ethynyl-4,5-dimethyl-1,3-dioxane?
The IUPAC name of 4-ethynyl-4,5-dimethyl-1,3-dioxane (CID 71434446) is 4-ethynyl-4,5-dimethyl-1,3-dioxane.
What is the SMILES notation for 4-ethynyl-4,5-dimethyl-1,3-dioxane?
The canonical SMILES for 4-ethynyl-4,5-dimethyl-1,3-dioxane is C#CC1(C)OCOCC1C.
What is the InChIKey of 4-ethynyl-4,5-dimethyl-1,3-dioxane?
The InChIKey is JFEITSCXRDAUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-4-8(3)7(2)5-9-6-10-8/h1,7H,5-6H2,2-3H3.
What are the key properties of 4-ethynyl-4,5-dimethyl-1,3-dioxane?
4-ethynyl-4,5-dimethyl-1,3-dioxane has a molecular weight of 140.18 g/mol, XLogP of 1.02, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-4,5-dimethyl-1,3-dioxane is sourced from PubChem (CID 71434446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).