3-acetyl-6-methylpyran-2,4-dione;zinc

C8H8O4Zn — CID 66661169

IUPAC3-acetyl-6-methylpyran-2,4-dione;zinc
SMILESCC(=O)C1C(=O)C=C(C)OC1=O.[Zn]
InChIInChI=1S/C8H8O4.Zn/c1-4-3-6(10)7(5(2)9)8(11)12-4;/h3,7H,1-2H3;
InChIKeyAUJLGKNJGDAXMX-UHFFFAOYSA-N
MW233.54 g/mol
LogP0.22
Rot. Bonds1

About 3-acetyl-6-methylpyran-2,4-dione;zinc

3-acetyl-6-methylpyran-2,4-dione;zinc (PubChem CID 66661169) has the molecular formula C8H8O4Zn and a molecular weight of 233.54 g/mol. Its IUPAC name is 3-acetyl-6-methylpyran-2,4-dione;zinc.

Molecular Properties

Compound Name3-acetyl-6-methylpyran-2,4-dione;zinc
PubChem CID66661169
Molecular FormulaC8H8O4Zn
Molecular Weight233.54 g/mol
Exact Mass231.97
IUPAC Name3-acetyl-6-methylpyran-2,4-dione;zinc
SMILESCC(=O)C1C(=O)C=C(C)OC1=O.[Zn]
InChIInChI=1S/C8H8O4.Zn/c1-4-3-6(10)7(5(2)9)8(11)12-4;/h3,7H,1-2H3;
InChIKeyAUJLGKNJGDAXMX-UHFFFAOYSA-N
XLogP0.22
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.54
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-6-methylpyran-2,4-dione;zinc?
The IUPAC name of 3-acetyl-6-methylpyran-2,4-dione;zinc (CID 66661169) is 3-acetyl-6-methylpyran-2,4-dione;zinc.
What is the SMILES notation for 3-acetyl-6-methylpyran-2,4-dione;zinc?
The canonical SMILES for 3-acetyl-6-methylpyran-2,4-dione;zinc is CC(=O)C1C(=O)C=C(C)OC1=O.[Zn].
What is the InChIKey of 3-acetyl-6-methylpyran-2,4-dione;zinc?
The InChIKey is AUJLGKNJGDAXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O4.Zn/c1-4-3-6(10)7(5(2)9)8(11)12-4;/h3,7H,1-2H3;.
What are the key properties of 3-acetyl-6-methylpyran-2,4-dione;zinc?
3-acetyl-6-methylpyran-2,4-dione;zinc has a molecular weight of 233.54 g/mol, XLogP of 0.22, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-6-methylpyran-2,4-dione;zinc is sourced from PubChem (CID 66661169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).