ruthenium(3+);tris(2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)

C33H57O6Ru — CID 57369679

IUPACruthenium(3+);tris(2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)
SMILESCC(C)(C)C(=O)C=C([O-])C(C)(C)C.CC(C)(C)C(=O)C=C([O-])C(C)(C)C.CC(C)(C)C(=O)C=C([O-])C(C)(C)C.[Ru+3]
InChIInChI=1S/3C11H20O2.Ru/c3*1-10(2,3)8(12)7-9(13)11(4,5)6;/h3*7,12H,1-6H3;/q;;;+3/p-3
InChIKeyFKJOFKNVRUZKNK-UHFFFAOYSA-K
MW650.88 g/mol
LogP5.67
Rot. Bonds3

About ruthenium(3+);tris(2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)

ruthenium(3+);tris(2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate) (PubChem CID 57369679) has the molecular formula C33H57O6Ru and a molecular weight of 650.88 g/mol. Its IUPAC name is ruthenium(3+);tris(2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate).

Molecular Properties

Compound Nameruthenium(3+);tris(2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)
PubChem CID57369679
Molecular FormulaC33H57O6Ru
Molecular Weight650.88 g/mol
Exact Mass651.32
IUPAC Nameruthenium(3+);tris(2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)
SMILESCC(C)(C)C(=O)C=C([O-])C(C)(C)C.CC(C)(C)C(=O)C=C([O-])C(C)(C)C.CC(C)(C)C(=O)C=C([O-])C(C)(C)C.[Ru+3]
InChIInChI=1S/3C11H20O2.Ru/c3*1-10(2,3)8(12)7-9(13)11(4,5)6;/h3*7,12H,1-6H3;/q;;;+3/p-3
InChIKeyFKJOFKNVRUZKNK-UHFFFAOYSA-K
XLogP5.67
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.88
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

erbium(3+);tris((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)
CID 134067804
tetrakis(2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate);zirconium(4+)
CID 74370500
CID 170997453
CID 170997453
cerium;bis((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)
CID 171030514
praseodymium(3+);tris((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)
CID 5489947
hexakis(propan-2-olate);bis((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate);bis(zirconium(4+))
CID 139134387
silver (Z)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate
CID 56846564
calcium;(Z)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate;(E)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate
CID 138395370
tris(2-[methyl(2-oxidoethyl)amino]ethanolate);tris(propan-2-olate);tris((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate);tris(titanium(4+))
CID 139172140
iodanium 2,2-dimethylpropanoate
CID 172810367
bis(cobalt(3+));tris(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one)
CID 170922988
chromium;tris(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one)
CID 5148179

Frequently Asked Questions

What is the IUPAC name of ruthenium(3+);tris(2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)?
The IUPAC name of ruthenium(3+);tris(2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate) (CID 57369679) is ruthenium(3+);tris(2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate).
What is the SMILES notation for ruthenium(3+);tris(2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)?
The canonical SMILES for ruthenium(3+);tris(2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate) is CC(C)(C)C(=O)C=C([O-])C(C)(C)C.CC(C)(C)C(=O)C=C([O-])C(C)(C)C.CC(C)(C)C(=O)C=C([O-])C(C)(C)C.[Ru+3].
What is the InChIKey of ruthenium(3+);tris(2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)?
The InChIKey is FKJOFKNVRUZKNK-UHFFFAOYSA-K. The full InChI is InChI=1S/3C11H20O2.Ru/c3*1-10(2,3)8(12)7-9(13)11(4,5)6;/h3*7,12H,1-6H3;/q;;;+3/p-3.
What are the key properties of ruthenium(3+);tris(2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)?
ruthenium(3+);tris(2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate) has a molecular weight of 650.88 g/mol, XLogP of 5.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ruthenium(3+);tris(2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate) is sourced from PubChem (CID 57369679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).