acetic acid;tetrakis((Z)-4-oxopent-2-en-2-olate);zirconium(4+)

C22H32O10Zr — CID 173442142

IUPACacetic acid;tetrakis((Z)-4-oxopent-2-en-2-olate);zirconium(4+)
SMILESCC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].CC(=O)O.[Zr+4]
InChIInChI=1S/4C5H8O2.C2H4O2.Zr/c4*1-4(6)3-5(2)7;1-2(3)4;/h4*3,6H,1-2H3;1H3,(H,3,4);/q;;;;;+4/p-4/b4*4-3-;;
InChIKeySPBRLWMRKVKXFE-GPONPRHISA-J
MW547.71 g/mol
LogP-0.55
Rot. Bonds4

About acetic acid;tetrakis((Z)-4-oxopent-2-en-2-olate);zirconium(4+)

acetic acid;tetrakis((Z)-4-oxopent-2-en-2-olate);zirconium(4+) (PubChem CID 173442142) has the molecular formula C22H32O10Zr and a molecular weight of 547.71 g/mol. Its IUPAC name is acetic acid;tetrakis((Z)-4-oxopent-2-en-2-olate);zirconium(4+).

Molecular Properties

Compound Nameacetic acid;tetrakis((Z)-4-oxopent-2-en-2-olate);zirconium(4+)
PubChem CID173442142
Molecular FormulaC22H32O10Zr
Molecular Weight547.71 g/mol
Exact Mass546.10
IUPAC Nameacetic acid;tetrakis((Z)-4-oxopent-2-en-2-olate);zirconium(4+)
SMILESCC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].CC(=O)O.[Zr+4]
InChIInChI=1S/4C5H8O2.C2H4O2.Zr/c4*1-4(6)3-5(2)7;1-2(3)4;/h4*3,6H,1-2H3;1H3,(H,3,4);/q;;;;;+4/p-4/b4*4-3-;;
InChIKeySPBRLWMRKVKXFE-GPONPRHISA-J
XLogP-0.55
TPSA197.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.71
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tris((Z)-4-oxopent-2-en-2-olate);platinum
CID 173155948
indium(3+);tris(4-oxopent-2-en-2-olate)
CID 26667
bis((Z)-4-oxopent-2-en-2-olate);platinum(2+)
CID 5483736
tris((Z)-4-oxopent-2-en-2-olate);ytterbium(3+)
CID 14455610
osmium(2+);bis((Z)-4-oxopent-2-en-2-olate)
CID 22026952
aluminum tris((E)-4-oxopent-2-en-2-olate)
CID 24884163
bis((Z)-4-oxopent-2-en-2-olate);palladium(2+)
CID 5486778
gallium (Z)-4-oxopent-2-en-2-olate
CID 154828612
gold(1+);(Z)-4-oxopent-2-en-2-olate
CID 18374019
lanthanum(3+);tris((E)-4-oxopent-2-en-2-olate)
CID 53384561
tetrakis(4-oxopent-2-en-2-olate);thorium(4+)
CID 3035394
bis((Z)-4-oxopent-2-en-2-olate);oxovanadium(2+)
CID 5486770

Frequently Asked Questions

What is the IUPAC name of acetic acid;tetrakis((Z)-4-oxopent-2-en-2-olate);zirconium(4+)?
The IUPAC name of acetic acid;tetrakis((Z)-4-oxopent-2-en-2-olate);zirconium(4+) (CID 173442142) is acetic acid;tetrakis((Z)-4-oxopent-2-en-2-olate);zirconium(4+).
What is the SMILES notation for acetic acid;tetrakis((Z)-4-oxopent-2-en-2-olate);zirconium(4+)?
The canonical SMILES for acetic acid;tetrakis((Z)-4-oxopent-2-en-2-olate);zirconium(4+) is CC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].CC(=O)O.[Zr+4].
What is the InChIKey of acetic acid;tetrakis((Z)-4-oxopent-2-en-2-olate);zirconium(4+)?
The InChIKey is SPBRLWMRKVKXFE-GPONPRHISA-J. The full InChI is InChI=1S/4C5H8O2.C2H4O2.Zr/c4*1-4(6)3-5(2)7;1-2(3)4;/h4*3,6H,1-2H3;1H3,(H,3,4);/q;;;;;+4/p-4/b4*4-3-;;.
What are the key properties of acetic acid;tetrakis((Z)-4-oxopent-2-en-2-olate);zirconium(4+)?
acetic acid;tetrakis((Z)-4-oxopent-2-en-2-olate);zirconium(4+) has a molecular weight of 547.71 g/mol, XLogP of -0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;tetrakis((Z)-4-oxopent-2-en-2-olate);zirconium(4+) is sourced from PubChem (CID 173442142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).