dihydroxy(oxo)zirconium;tetrakis(pentane-2,4-dione)

C20H34O11Zr — CID 173275993

IUPACdihydroxy(oxo)zirconium;tetrakis(pentane-2,4-dione)
SMILESCC(=O)CC(C)=O.CC(=O)CC(C)=O.CC(=O)CC(C)=O.CC(=O)CC(C)=O.O=[Zr](O)O
InChIInChI=1S/4C5H8O2.2H2O.O.Zr/c4*1-4(6)3-5(2)7;;;;/h4*3H2,1-2H3;2*1H2;;/q;;;;;;;+2/p-2
InChIKeyKQMPHEYIGWBSQK-UHFFFAOYSA-L
MW541.71 g/mol
LogP0.98
Rot. Bonds8

About dihydroxy(oxo)zirconium;tetrakis(pentane-2,4-dione)

dihydroxy(oxo)zirconium;tetrakis(pentane-2,4-dione) (PubChem CID 173275993) has the molecular formula C20H34O11Zr and a molecular weight of 541.71 g/mol. Its IUPAC name is dihydroxy(oxo)zirconium;tetrakis(pentane-2,4-dione).

Molecular Properties

Compound Namedihydroxy(oxo)zirconium;tetrakis(pentane-2,4-dione)
PubChem CID173275993
Molecular FormulaC20H34O11Zr
Molecular Weight541.71 g/mol
Exact Mass540.11
IUPAC Namedihydroxy(oxo)zirconium;tetrakis(pentane-2,4-dione)
SMILESCC(=O)CC(C)=O.CC(=O)CC(C)=O.CC(=O)CC(C)=O.CC(=O)CC(C)=O.O=[Zr](O)O
InChIInChI=1S/4C5H8O2.2H2O.O.Zr/c4*1-4(6)3-5(2)7;;;;/h4*3H2,1-2H3;2*1H2;;/q;;;;;;;+2/p-2
InChIKeyKQMPHEYIGWBSQK-UHFFFAOYSA-L
XLogP0.98
TPSA194.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.71
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Lithium pentane-2,4-dione
CID 86735745
CID 159548628
CID 159548628
CID 87073525
CID 87073525
ethane;tris(pentane-2,4-dione)
CID 158826280
molybdenum(4+);tetrakis(pentane-2,4-dione)
CID 11705952
barium(2+);pentane-2,4-dione
CID 23298949
potassium pentane-2,4-dione
CID 19762724
CID 15855332
CID 15855332
nickel;pentane-2,4-dione
CID 158705791
silver pentane-2,4-dione
CID 21252539
CID 87579488
CID 87579488
lanthanum;pentane-2,4-dione;dihydrate
CID 158849371

Frequently Asked Questions

What is the IUPAC name of dihydroxy(oxo)zirconium;tetrakis(pentane-2,4-dione)?
The IUPAC name of dihydroxy(oxo)zirconium;tetrakis(pentane-2,4-dione) (CID 173275993) is dihydroxy(oxo)zirconium;tetrakis(pentane-2,4-dione).
What is the SMILES notation for dihydroxy(oxo)zirconium;tetrakis(pentane-2,4-dione)?
The canonical SMILES for dihydroxy(oxo)zirconium;tetrakis(pentane-2,4-dione) is CC(=O)CC(C)=O.CC(=O)CC(C)=O.CC(=O)CC(C)=O.CC(=O)CC(C)=O.O=[Zr](O)O.
What is the InChIKey of dihydroxy(oxo)zirconium;tetrakis(pentane-2,4-dione)?
The InChIKey is KQMPHEYIGWBSQK-UHFFFAOYSA-L. The full InChI is InChI=1S/4C5H8O2.2H2O.O.Zr/c4*1-4(6)3-5(2)7;;;;/h4*3H2,1-2H3;2*1H2;;/q;;;;;;;+2/p-2.
What are the key properties of dihydroxy(oxo)zirconium;tetrakis(pentane-2,4-dione)?
dihydroxy(oxo)zirconium;tetrakis(pentane-2,4-dione) has a molecular weight of 541.71 g/mol, XLogP of 0.98, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dihydroxy(oxo)zirconium;tetrakis(pentane-2,4-dione) is sourced from PubChem (CID 173275993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).