acetyl 2,2-diacetyl-3-oxobutanoate;zirconium

C10H12O6Zr — CID 87175244

IUPACacetyl 2,2-diacetyl-3-oxobutanoate;zirconium
SMILESCC(=O)OC(=O)C(C(C)=O)(C(C)=O)C(C)=O.[Zr]
InChIInChI=1S/C10H12O6.Zr/c1-5(11)10(6(2)12,7(3)13)9(15)16-8(4)14;/h1-4H3;
InChIKeyLEALYDYOFBEAGH-UHFFFAOYSA-N
MW319.42 g/mol
LogP-0.17
Rot. Bonds4

About acetyl 2,2-diacetyl-3-oxobutanoate;zirconium

acetyl 2,2-diacetyl-3-oxobutanoate;zirconium (PubChem CID 87175244) has the molecular formula C10H12O6Zr and a molecular weight of 319.42 g/mol. Its IUPAC name is acetyl 2,2-diacetyl-3-oxobutanoate;zirconium.

Molecular Properties

Compound Nameacetyl 2,2-diacetyl-3-oxobutanoate;zirconium
PubChem CID87175244
Molecular FormulaC10H12O6Zr
Molecular Weight319.42 g/mol
Exact Mass317.97
IUPAC Nameacetyl 2,2-diacetyl-3-oxobutanoate;zirconium
SMILESCC(=O)OC(=O)C(C(C)=O)(C(C)=O)C(C)=O.[Zr]
InChIInChI=1S/C10H12O6.Zr/c1-5(11)10(6(2)12,7(3)13)9(15)16-8(4)14;/h1-4H3;
InChIKeyLEALYDYOFBEAGH-UHFFFAOYSA-N
XLogP-0.17
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.42
LogP ≤ 5-0.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2,2-diacetyl-3-oxobutanoate;zirconium?
The IUPAC name of acetyl 2,2-diacetyl-3-oxobutanoate;zirconium (CID 87175244) is acetyl 2,2-diacetyl-3-oxobutanoate;zirconium.
What is the SMILES notation for acetyl 2,2-diacetyl-3-oxobutanoate;zirconium?
The canonical SMILES for acetyl 2,2-diacetyl-3-oxobutanoate;zirconium is CC(=O)OC(=O)C(C(C)=O)(C(C)=O)C(C)=O.[Zr].
What is the InChIKey of acetyl 2,2-diacetyl-3-oxobutanoate;zirconium?
The InChIKey is LEALYDYOFBEAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O6.Zr/c1-5(11)10(6(2)12,7(3)13)9(15)16-8(4)14;/h1-4H3;.
What are the key properties of acetyl 2,2-diacetyl-3-oxobutanoate;zirconium?
acetyl 2,2-diacetyl-3-oxobutanoate;zirconium has a molecular weight of 319.42 g/mol, XLogP of -0.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 2,2-diacetyl-3-oxobutanoate;zirconium is sourced from PubChem (CID 87175244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).