tetrakis(3,3-diacetyl-2,4-dioxopentanoate);ruthenium(4+)

C36H36O24Ru — CID 22364495

IUPACtetrakis(3,3-diacetyl-2,4-dioxopentanoate);ruthenium(4+)
SMILESCC(=O)C(C(C)=O)(C(C)=O)C(=O)C(=O)[O-].CC(=O)C(C(C)=O)(C(C)=O)C(=O)C(=O)[O-].CC(=O)C(C(C)=O)(C(C)=O)C(=O)C(=O)[O-].CC(=O)C(C(C)=O)(C(C)=O)C(=O)C(=O)[O-].[Ru+4]
InChIInChI=1S/4C9H10O6.Ru/c4*1-4(10)9(5(2)11,6(3)12)7(13)8(14)15;/h4*1-3H3,(H,14,15);/q;;;;+4/p-4
InChIKeyKSEMLANVMPGFIJ-UHFFFAOYSA-J
MW953.73 g/mol
LogP-7.77
Rot. Bonds20

About tetrakis(3,3-diacetyl-2,4-dioxopentanoate);ruthenium(4+)

tetrakis(3,3-diacetyl-2,4-dioxopentanoate);ruthenium(4+) (PubChem CID 22364495) has the molecular formula C36H36O24Ru and a molecular weight of 953.73 g/mol. Its IUPAC name is tetrakis(3,3-diacetyl-2,4-dioxopentanoate);ruthenium(4+).

Molecular Properties

Compound Nametetrakis(3,3-diacetyl-2,4-dioxopentanoate);ruthenium(4+)
PubChem CID22364495
Molecular FormulaC36H36O24Ru
Molecular Weight953.73 g/mol
Exact Mass954.06
IUPAC Nametetrakis(3,3-diacetyl-2,4-dioxopentanoate);ruthenium(4+)
SMILESCC(=O)C(C(C)=O)(C(C)=O)C(=O)C(=O)[O-].CC(=O)C(C(C)=O)(C(C)=O)C(=O)C(=O)[O-].CC(=O)C(C(C)=O)(C(C)=O)C(=O)C(=O)[O-].CC(=O)C(C(C)=O)(C(C)=O)C(=O)C(=O)[O-].[Ru+4]
InChIInChI=1S/4C9H10O6.Ru/c4*1-4(10)9(5(2)11,6(3)12)7(13)8(14)15;/h4*1-3H3,(H,14,15);/q;;;;+4/p-4
InChIKeyKSEMLANVMPGFIJ-UHFFFAOYSA-J
XLogP-7.77
TPSA433.64 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds20
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.73
LogP ≤ 5-7.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

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Related Compounds

bis(3-acetyl-3-chloro-2,4-dioxopentanoate);oxovanadium(2+)
CID 19382546
azanium;chromium(2+);oxalate;acetate
CID 157387989
potassium 2,2-dimethylpropanoate
CID 23662159
CID 170997536
CID 170997536
potassium;sodium;diacetate
CID 21470705
potassium;methanol;acetate
CID 87290228
methylazanide;oxalate;platinum(4+)
CID 138399538
tris(2,2-dimethylpropanoate);methyltin(3+)
CID 160806145
oxalate;yttrium(3+)
CID 21124343
cesium oxalate
CID 53436195
chromium(6+);oxalate
CID 138397959
oxalate;platinum(2+)
CID 22066175

Frequently Asked Questions

What is the IUPAC name of tetrakis(3,3-diacetyl-2,4-dioxopentanoate);ruthenium(4+)?
The IUPAC name of tetrakis(3,3-diacetyl-2,4-dioxopentanoate);ruthenium(4+) (CID 22364495) is tetrakis(3,3-diacetyl-2,4-dioxopentanoate);ruthenium(4+).
What is the SMILES notation for tetrakis(3,3-diacetyl-2,4-dioxopentanoate);ruthenium(4+)?
The canonical SMILES for tetrakis(3,3-diacetyl-2,4-dioxopentanoate);ruthenium(4+) is CC(=O)C(C(C)=O)(C(C)=O)C(=O)C(=O)[O-].CC(=O)C(C(C)=O)(C(C)=O)C(=O)C(=O)[O-].CC(=O)C(C(C)=O)(C(C)=O)C(=O)C(=O)[O-].CC(=O)C(C(C)=O)(C(C)=O)C(=O)C(=O)[O-].[Ru+4].
What is the InChIKey of tetrakis(3,3-diacetyl-2,4-dioxopentanoate);ruthenium(4+)?
The InChIKey is KSEMLANVMPGFIJ-UHFFFAOYSA-J. The full InChI is InChI=1S/4C9H10O6.Ru/c4*1-4(10)9(5(2)11,6(3)12)7(13)8(14)15;/h4*1-3H3,(H,14,15);/q;;;;+4/p-4.
What are the key properties of tetrakis(3,3-diacetyl-2,4-dioxopentanoate);ruthenium(4+)?
tetrakis(3,3-diacetyl-2,4-dioxopentanoate);ruthenium(4+) has a molecular weight of 953.73 g/mol, XLogP of -7.77, 20 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(3,3-diacetyl-2,4-dioxopentanoate);ruthenium(4+) is sourced from PubChem (CID 22364495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).