tris(3-oxohexanoate);ruthenium(3+)

C18H27O9Ru — CID 159943529

IUPACtris(3-oxohexanoate);ruthenium(3+)
SMILESCCCC(=O)CC(=O)[O-].CCCC(=O)CC(=O)[O-].CCCC(=O)CC(=O)[O-].[Ru+3]
InChIInChI=1S/3C6H10O3.Ru/c3*1-2-3-5(7)4-6(8)9;/h3*2-4H2,1H3,(H,8,9);/q;;;+3/p-3
InChIKeyOBERSKNWDDJTNN-UHFFFAOYSA-K
MW488.48 g/mol
LogP-1.52
Rot. Bonds12

About tris(3-oxohexanoate);ruthenium(3+)

tris(3-oxohexanoate);ruthenium(3+) (PubChem CID 159943529) has the molecular formula C18H27O9Ru and a molecular weight of 488.48 g/mol. Its IUPAC name is tris(3-oxohexanoate);ruthenium(3+).

Molecular Properties

Compound Nametris(3-oxohexanoate);ruthenium(3+)
PubChem CID159943529
Molecular FormulaC18H27O9Ru
Molecular Weight488.48 g/mol
Exact Mass489.07
IUPAC Nametris(3-oxohexanoate);ruthenium(3+)
SMILESCCCC(=O)CC(=O)[O-].CCCC(=O)CC(=O)[O-].CCCC(=O)CC(=O)[O-].[Ru+3]
InChIInChI=1S/3C6H10O3.Ru/c3*1-2-3-5(7)4-6(8)9;/h3*2-4H2,1H3,(H,8,9);/q;;;+3/p-3
InChIKeyOBERSKNWDDJTNN-UHFFFAOYSA-K
XLogP-1.52
TPSA171.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.48
LogP ≤ 5-1.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

bis(3-oxohexanoate);bis(zirconium(4+))
CID 158362077
bis(3-oxohexanoate);bis(propan-1-olate);zirconium(4+)
CID 175760941
bis(3-oxohexanoate);bis(propan-1-ol);titanium(2+)
CID 87950261
3-oxohexanoate;tris(propan-2-olate);zirconium(4+)
CID 159896496
2-methylpropan-1-ol;bis(3-oxohexanoate);titanium(2+)
CID 88509889
bis(2-methylpropan-1-ol);bis(3-oxohexanoate);titanium(2+)
CID 87233903
aluminum;tris(3-oxohexanoate);2-propan-2-yloxypropane
CID 175425812
butoxyaluminum(2+);bis(3-oxohexanoate)
CID 87233921
3-oxotriacontanoate
CID 171037411
dioctyltin(2+);bis(3-oxohexanoate)
CID 158688207
aluminum;hexanoate;bis(hexanoic acid);bis(3-oxohexanoate)
CID 175825435
sodium 3-oxooctadecanoate
CID 155047798

Frequently Asked Questions

What is the IUPAC name of tris(3-oxohexanoate);ruthenium(3+)?
The IUPAC name of tris(3-oxohexanoate);ruthenium(3+) (CID 159943529) is tris(3-oxohexanoate);ruthenium(3+).
What is the SMILES notation for tris(3-oxohexanoate);ruthenium(3+)?
The canonical SMILES for tris(3-oxohexanoate);ruthenium(3+) is CCCC(=O)CC(=O)[O-].CCCC(=O)CC(=O)[O-].CCCC(=O)CC(=O)[O-].[Ru+3].
What is the InChIKey of tris(3-oxohexanoate);ruthenium(3+)?
The InChIKey is OBERSKNWDDJTNN-UHFFFAOYSA-K. The full InChI is InChI=1S/3C6H10O3.Ru/c3*1-2-3-5(7)4-6(8)9;/h3*2-4H2,1H3,(H,8,9);/q;;;+3/p-3.
What are the key properties of tris(3-oxohexanoate);ruthenium(3+)?
tris(3-oxohexanoate);ruthenium(3+) has a molecular weight of 488.48 g/mol, XLogP of -1.52, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3-oxohexanoate);ruthenium(3+) is sourced from PubChem (CID 159943529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).