tetrakis(4-oxopent-2-en-2-olate);thorium(4+)

C20H28O8Th — CID 3035394

IUPACtetrakis(4-oxopent-2-en-2-olate);thorium(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-].[Th+4]
InChIInChI=1S/4C5H8O2.Th/c4*1-4(6)3-5(2)7;/h4*3,6H,1-2H3;/q;;;;+4/p-4
InChIKeyQIKPSCXIBWMTCH-UHFFFAOYSA-J
MW628.47 g/mol
LogP-0.64
Rot. Bonds4

About tetrakis(4-oxopent-2-en-2-olate);thorium(4+)

tetrakis(4-oxopent-2-en-2-olate);thorium(4+) (PubChem CID 3035394) has the molecular formula C20H28O8Th and a molecular weight of 628.47 g/mol. Its IUPAC name is tetrakis(4-oxopent-2-en-2-olate);thorium(4+).

Molecular Properties

Compound Nametetrakis(4-oxopent-2-en-2-olate);thorium(4+)
PubChem CID3035394
Molecular FormulaC20H28O8Th
Molecular Weight628.47 g/mol
Exact Mass628.22
IUPAC Nametetrakis(4-oxopent-2-en-2-olate);thorium(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-].[Th+4]
InChIInChI=1S/4C5H8O2.Th/c4*1-4(6)3-5(2)7;/h4*3,6H,1-2H3;/q;;;;+4/p-4
InChIKeyQIKPSCXIBWMTCH-UHFFFAOYSA-J
XLogP-0.64
TPSA160.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.47
LogP ≤ 5-0.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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gallium (Z)-4-oxopent-2-en-2-olate
CID 154828612
bis((Z)-4-oxopent-2-en-2-olate);palladium(2+)
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gold(1+);(Z)-4-oxopent-2-en-2-olate
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CID 53384561
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CID 6509855

Frequently Asked Questions

What is the IUPAC name of tetrakis(4-oxopent-2-en-2-olate);thorium(4+)?
The IUPAC name of tetrakis(4-oxopent-2-en-2-olate);thorium(4+) (CID 3035394) is tetrakis(4-oxopent-2-en-2-olate);thorium(4+).
What is the SMILES notation for tetrakis(4-oxopent-2-en-2-olate);thorium(4+)?
The canonical SMILES for tetrakis(4-oxopent-2-en-2-olate);thorium(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-].[Th+4].
What is the InChIKey of tetrakis(4-oxopent-2-en-2-olate);thorium(4+)?
The InChIKey is QIKPSCXIBWMTCH-UHFFFAOYSA-J. The full InChI is InChI=1S/4C5H8O2.Th/c4*1-4(6)3-5(2)7;/h4*3,6H,1-2H3;/q;;;;+4/p-4.
What are the key properties of tetrakis(4-oxopent-2-en-2-olate);thorium(4+)?
tetrakis(4-oxopent-2-en-2-olate);thorium(4+) has a molecular weight of 628.47 g/mol, XLogP of -0.64, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(4-oxopent-2-en-2-olate);thorium(4+) is sourced from PubChem (CID 3035394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).