acetyl acetate;1,3-dioxane

C8H14O5 — CID 174949221

IUPACacetyl acetate;1,3-dioxane
SMILESC1COCOC1.CC(=O)OC(C)=O
InChIInChI=1S/C4H6O3.C4H8O2/c1-3(5)7-4(2)6;1-2-5-4-6-3-1/h1-2H3;1-4H2
InChIKeyWAPXTALOHZIYLW-UHFFFAOYSA-N
MW190.19 g/mol
LogP0.48
Rot. Bonds

About acetyl acetate;1,3-dioxane

acetyl acetate;1,3-dioxane (PubChem CID 174949221) has the molecular formula C8H14O5 and a molecular weight of 190.19 g/mol. Its IUPAC name is acetyl acetate;1,3-dioxane.

Molecular Properties

Compound Nameacetyl acetate;1,3-dioxane
PubChem CID174949221
Molecular FormulaC8H14O5
Molecular Weight190.19 g/mol
Exact Mass190.08
IUPAC Nameacetyl acetate;1,3-dioxane
SMILESC1COCOC1.CC(=O)OC(C)=O
InChIInChI=1S/C4H6O3.C4H8O2/c1-3(5)7-4(2)6;1-2-5-4-6-3-1/h1-2H3;1-4H2
InChIKeyWAPXTALOHZIYLW-UHFFFAOYSA-N
XLogP0.48
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.19
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetyl acetate;1,3-dioxane?
The IUPAC name of acetyl acetate;1,3-dioxane (CID 174949221) is acetyl acetate;1,3-dioxane.
What is the SMILES notation for acetyl acetate;1,3-dioxane?
The canonical SMILES for acetyl acetate;1,3-dioxane is C1COCOC1.CC(=O)OC(C)=O.
What is the InChIKey of acetyl acetate;1,3-dioxane?
The InChIKey is WAPXTALOHZIYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O3.C4H8O2/c1-3(5)7-4(2)6;1-2-5-4-6-3-1/h1-2H3;1-4H2.
What are the key properties of acetyl acetate;1,3-dioxane?
acetyl acetate;1,3-dioxane has a molecular weight of 190.19 g/mol, XLogP of 0.48, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl acetate;1,3-dioxane is sourced from PubChem (CID 174949221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).