2,5-dimethyl-3,6-bis(prop-2-ynoxy)-1,4-dioxane

C12H16O4 — CID 71323072

IUPAC2,5-dimethyl-3,6-bis(prop-2-ynoxy)-1,4-dioxane
SMILESC#CCOC1OC(C)C(OCC#C)OC1C
InChIInChI=1S/C12H16O4/c1-5-7-13-11-9(3)16-12(10(4)15-11)14-8-6-2/h1-2,9-12H,7-8H2,3-4H3
InChIKeyFTUYYORKLGZHBN-UHFFFAOYSA-N
MW224.26 g/mol
LogP0.76
Rot. Bonds4

About 2,5-dimethyl-3,6-bis(prop-2-ynoxy)-1,4-dioxane

2,5-dimethyl-3,6-bis(prop-2-ynoxy)-1,4-dioxane (PubChem CID 71323072) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 2,5-dimethyl-3,6-bis(prop-2-ynoxy)-1,4-dioxane.

Molecular Properties

Compound Name2,5-dimethyl-3,6-bis(prop-2-ynoxy)-1,4-dioxane
PubChem CID71323072
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name2,5-dimethyl-3,6-bis(prop-2-ynoxy)-1,4-dioxane
SMILESC#CCOC1OC(C)C(OCC#C)OC1C
InChIInChI=1S/C12H16O4/c1-5-7-13-11-9(3)16-12(10(4)15-11)14-8-6-2/h1-2,9-12H,7-8H2,3-4H3
InChIKeyFTUYYORKLGZHBN-UHFFFAOYSA-N
XLogP0.76
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2,5-dimethyl-3,6-bis(prop-2-ynoxy)-1,4-dioxane?
The IUPAC name of 2,5-dimethyl-3,6-bis(prop-2-ynoxy)-1,4-dioxane (CID 71323072) is 2,5-dimethyl-3,6-bis(prop-2-ynoxy)-1,4-dioxane.
What is the SMILES notation for 2,5-dimethyl-3,6-bis(prop-2-ynoxy)-1,4-dioxane?
The canonical SMILES for 2,5-dimethyl-3,6-bis(prop-2-ynoxy)-1,4-dioxane is C#CCOC1OC(C)C(OCC#C)OC1C.
What is the InChIKey of 2,5-dimethyl-3,6-bis(prop-2-ynoxy)-1,4-dioxane?
The InChIKey is FTUYYORKLGZHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-5-7-13-11-9(3)16-12(10(4)15-11)14-8-6-2/h1-2,9-12H,7-8H2,3-4H3.
What are the key properties of 2,5-dimethyl-3,6-bis(prop-2-ynoxy)-1,4-dioxane?
2,5-dimethyl-3,6-bis(prop-2-ynoxy)-1,4-dioxane has a molecular weight of 224.26 g/mol, XLogP of 0.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-3,6-bis(prop-2-ynoxy)-1,4-dioxane is sourced from PubChem (CID 71323072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).