2-acetyloxyacetate;butan-1-olate;zirconium(2+)

C8H14O5Zr — CID 175825436

IUPAC2-acetyloxyacetate;butan-1-olate;zirconium(2+)
SMILESCC(=O)OCC(=O)[O-].CCCC[O-].[Zr+2]
InChIInChI=1S/C4H6O4.C4H9O.Zr/c1-3(5)8-2-4(6)7;1-2-3-4-5;/h2H2,1H3,(H,6,7);2-4H2,1H3;/q;-1;+2/p-1
InChIKeyCEWFQCDKBOPBRG-UHFFFAOYSA-M
MW281.42 g/mol
LogP-1.56
Rot. Bonds4

About 2-acetyloxyacetate;butan-1-olate;zirconium(2+)

2-acetyloxyacetate;butan-1-olate;zirconium(2+) (PubChem CID 175825436) has the molecular formula C8H14O5Zr and a molecular weight of 281.42 g/mol. Its IUPAC name is 2-acetyloxyacetate;butan-1-olate;zirconium(2+).

Molecular Properties

Compound Name2-acetyloxyacetate;butan-1-olate;zirconium(2+)
PubChem CID175825436
Molecular FormulaC8H14O5Zr
Molecular Weight281.42 g/mol
Exact Mass279.99
IUPAC Name2-acetyloxyacetate;butan-1-olate;zirconium(2+)
SMILESCC(=O)OCC(=O)[O-].CCCC[O-].[Zr+2]
InChIInChI=1S/C4H6O4.C4H9O.Zr/c1-3(5)8-2-4(6)7;1-2-3-4-5;/h2H2,1H3,(H,6,7);2-4H2,1H3;/q;-1;+2/p-1
InChIKeyCEWFQCDKBOPBRG-UHFFFAOYSA-M
XLogP-1.56
TPSA89.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 5-1.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-acetyloxyacetate;butan-1-olate;zirconium(2+)?
The IUPAC name of 2-acetyloxyacetate;butan-1-olate;zirconium(2+) (CID 175825436) is 2-acetyloxyacetate;butan-1-olate;zirconium(2+).
What is the SMILES notation for 2-acetyloxyacetate;butan-1-olate;zirconium(2+)?
The canonical SMILES for 2-acetyloxyacetate;butan-1-olate;zirconium(2+) is CC(=O)OCC(=O)[O-].CCCC[O-].[Zr+2].
What is the InChIKey of 2-acetyloxyacetate;butan-1-olate;zirconium(2+)?
The InChIKey is CEWFQCDKBOPBRG-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H6O4.C4H9O.Zr/c1-3(5)8-2-4(6)7;1-2-3-4-5;/h2H2,1H3,(H,6,7);2-4H2,1H3;/q;-1;+2/p-1.
What are the key properties of 2-acetyloxyacetate;butan-1-olate;zirconium(2+)?
2-acetyloxyacetate;butan-1-olate;zirconium(2+) has a molecular weight of 281.42 g/mol, XLogP of -1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxyacetate;butan-1-olate;zirconium(2+) is sourced from PubChem (CID 175825436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).