bis(butan-1-olate);bis(ethyl 2-hydroxypropanoate);zirconium(2+)

C18H38O8Zr — CID 173454939

IUPACbis(butan-1-olate);bis(ethyl 2-hydroxypropanoate);zirconium(2+)
SMILESCCCC[O-].CCCC[O-].CCOC(=O)C(C)O.CCOC(=O)C(C)O.[Zr+2]
InChIInChI=1S/2C5H10O3.2C4H9O.Zr/c2*1-3-8-5(7)4(2)6;2*1-2-3-4-5;/h2*4,6H,3H2,1-2H3;2*2-4H2,1H3;/q;;2*-1;+2
InChIKeyHJFOURUMMFWPIA-UHFFFAOYSA-N
MW473.72 g/mol
LogP0.15
Rot. Bonds8

About bis(butan-1-olate);bis(ethyl 2-hydroxypropanoate);zirconium(2+)

bis(butan-1-olate);bis(ethyl 2-hydroxypropanoate);zirconium(2+) (PubChem CID 173454939) has the molecular formula C18H38O8Zr and a molecular weight of 473.72 g/mol. Its IUPAC name is bis(butan-1-olate);bis(ethyl 2-hydroxypropanoate);zirconium(2+).

Molecular Properties

Compound Namebis(butan-1-olate);bis(ethyl 2-hydroxypropanoate);zirconium(2+)
PubChem CID173454939
Molecular FormulaC18H38O8Zr
Molecular Weight473.72 g/mol
Exact Mass472.16
IUPAC Namebis(butan-1-olate);bis(ethyl 2-hydroxypropanoate);zirconium(2+)
SMILESCCCC[O-].CCCC[O-].CCOC(=O)C(C)O.CCOC(=O)C(C)O.[Zr+2]
InChIInChI=1S/2C5H10O3.2C4H9O.Zr/c2*1-3-8-5(7)4(2)6;2*1-2-3-4-5;/h2*4,6H,3H2,1-2H3;2*2-4H2,1H3;/q;;2*-1;+2
InChIKeyHJFOURUMMFWPIA-UHFFFAOYSA-N
XLogP0.15
TPSA139.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.72
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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lithium;hexadecyl 2-hydroxypropanoate;hydride
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Frequently Asked Questions

What is the IUPAC name of bis(butan-1-olate);bis(ethyl 2-hydroxypropanoate);zirconium(2+)?
The IUPAC name of bis(butan-1-olate);bis(ethyl 2-hydroxypropanoate);zirconium(2+) (CID 173454939) is bis(butan-1-olate);bis(ethyl 2-hydroxypropanoate);zirconium(2+).
What is the SMILES notation for bis(butan-1-olate);bis(ethyl 2-hydroxypropanoate);zirconium(2+)?
The canonical SMILES for bis(butan-1-olate);bis(ethyl 2-hydroxypropanoate);zirconium(2+) is CCCC[O-].CCCC[O-].CCOC(=O)C(C)O.CCOC(=O)C(C)O.[Zr+2].
What is the InChIKey of bis(butan-1-olate);bis(ethyl 2-hydroxypropanoate);zirconium(2+)?
The InChIKey is HJFOURUMMFWPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H10O3.2C4H9O.Zr/c2*1-3-8-5(7)4(2)6;2*1-2-3-4-5;/h2*4,6H,3H2,1-2H3;2*2-4H2,1H3;/q;;2*-1;+2.
What are the key properties of bis(butan-1-olate);bis(ethyl 2-hydroxypropanoate);zirconium(2+)?
bis(butan-1-olate);bis(ethyl 2-hydroxypropanoate);zirconium(2+) has a molecular weight of 473.72 g/mol, XLogP of 0.15, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(butan-1-olate);bis(ethyl 2-hydroxypropanoate);zirconium(2+) is sourced from PubChem (CID 173454939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).