tetrakis(butan-1-olate);propan-2-one;zirconium(4+)

C19H42O5Zr — CID 173312366

IUPACtetrakis(butan-1-olate);propan-2-one;zirconium(4+)
SMILESCC(C)=O.CCCC[O-].CCCC[O-].CCCC[O-].CCCC[O-].[Zr+4]
InChIInChI=1S/4C4H9O.C3H6O.Zr/c4*1-2-3-4-5;1-3(2)4;/h4*2-4H2,1H3;1-2H3;/q4*-1;;+4
InChIKeyHJFSYYPABBQIHZ-UHFFFAOYSA-N
MW441.76 g/mol
LogP1.18
Rot. Bonds8

About tetrakis(butan-1-olate);propan-2-one;zirconium(4+)

tetrakis(butan-1-olate);propan-2-one;zirconium(4+) (PubChem CID 173312366) has the molecular formula C19H42O5Zr and a molecular weight of 441.76 g/mol. Its IUPAC name is tetrakis(butan-1-olate);propan-2-one;zirconium(4+).

Molecular Properties

Compound Nametetrakis(butan-1-olate);propan-2-one;zirconium(4+)
PubChem CID173312366
Molecular FormulaC19H42O5Zr
Molecular Weight441.76 g/mol
Exact Mass440.21
IUPAC Nametetrakis(butan-1-olate);propan-2-one;zirconium(4+)
SMILESCC(C)=O.CCCC[O-].CCCC[O-].CCCC[O-].CCCC[O-].[Zr+4]
InChIInChI=1S/4C4H9O.C3H6O.Zr/c4*1-2-3-4-5;1-3(2)4;/h4*2-4H2,1H3;1-2H3;/q4*-1;;+4
InChIKeyHJFSYYPABBQIHZ-UHFFFAOYSA-N
XLogP1.18
TPSA109.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.76
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tetrakis(butan-1-olate);propan-2-one;zirconium(4+)?
The IUPAC name of tetrakis(butan-1-olate);propan-2-one;zirconium(4+) (CID 173312366) is tetrakis(butan-1-olate);propan-2-one;zirconium(4+).
What is the SMILES notation for tetrakis(butan-1-olate);propan-2-one;zirconium(4+)?
The canonical SMILES for tetrakis(butan-1-olate);propan-2-one;zirconium(4+) is CC(C)=O.CCCC[O-].CCCC[O-].CCCC[O-].CCCC[O-].[Zr+4].
What is the InChIKey of tetrakis(butan-1-olate);propan-2-one;zirconium(4+)?
The InChIKey is HJFSYYPABBQIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/4C4H9O.C3H6O.Zr/c4*1-2-3-4-5;1-3(2)4;/h4*2-4H2,1H3;1-2H3;/q4*-1;;+4.
What are the key properties of tetrakis(butan-1-olate);propan-2-one;zirconium(4+)?
tetrakis(butan-1-olate);propan-2-one;zirconium(4+) has a molecular weight of 441.76 g/mol, XLogP of 1.18, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(butan-1-olate);propan-2-one;zirconium(4+) is sourced from PubChem (CID 173312366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).