tetrakis(butan-1-one);zirconium(4+)

C16H28O4Zr — CID 87573638

IUPACtetrakis(butan-1-one);zirconium(4+)
SMILESCCC[C-]=O.CCC[C-]=O.CCC[C-]=O.CCC[C-]=O.[Zr+4]
InChIInChI=1S/4C4H7O.Zr/c4*1-2-3-4-5;/h4*2-3H2,1H3;/q4*-1;+4
InChIKeyXVUSZLWXPGNJNI-UHFFFAOYSA-N
MW375.62 g/mol
LogP3.58
Rot. Bonds8

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

tetrakis(butan-1-one);zirconium(4+) (PubChem CID 87573638) has the molecular formula C16H28O4Zr and a molecular weight of 375.62 g/mol. Its IUPAC name is tetrakis(butan-1-one);zirconium(4+).

Molecular Properties

Compound Nametetrakis(butan-1-one);zirconium(4+)
PubChem CID87573638
Molecular FormulaC16H28O4Zr
Molecular Weight375.62 g/mol
Exact Mass374.10
IUPAC Nametetrakis(butan-1-one);zirconium(4+)
SMILESCCC[C-]=O.CCC[C-]=O.CCC[C-]=O.CCC[C-]=O.[Zr+4]
InChIInChI=1S/4C4H7O.Zr/c4*1-2-3-4-5;/h4*2-3H2,1H3;/q4*-1;+4
InChIKeyXVUSZLWXPGNJNI-UHFFFAOYSA-N
XLogP3.58
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.62
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

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CID 59964836
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Frequently Asked Questions

What is the IUPAC name of tetrakis(butan-1-one);zirconium(4+)?
The IUPAC name of tetrakis(butan-1-one);zirconium(4+) (CID 87573638) is tetrakis(butan-1-one);zirconium(4+).
What is the SMILES notation for tetrakis(butan-1-one);zirconium(4+)?
The canonical SMILES for tetrakis(butan-1-one);zirconium(4+) is CCC[C-]=O.CCC[C-]=O.CCC[C-]=O.CCC[C-]=O.[Zr+4].
What is the InChIKey of tetrakis(butan-1-one);zirconium(4+)?
The InChIKey is XVUSZLWXPGNJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/4C4H7O.Zr/c4*1-2-3-4-5;/h4*2-3H2,1H3;/q4*-1;+4.
What are the key properties of tetrakis(butan-1-one);zirconium(4+)?
tetrakis(butan-1-one);zirconium(4+) has a molecular weight of 375.62 g/mol, XLogP of 3.58, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(butan-1-one);zirconium(4+) is sourced from PubChem (CID 87573638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).