bis(5-methyl-2,4-dioxohexanoic acid);ruthenium

C14H20O8Ru2 — CID 155643554

IUPACbis(5-methyl-2,4-dioxohexanoic acid);ruthenium
SMILESCC(C)C(=O)CC(=O)C(=O)O.CC(C)C(=O)CC(=O)C(=O)O.[Ru].[Ru]
InChIInChI=1S/2C7H10O4.2Ru/c2*1-4(2)5(8)3-6(9)7(10)11;;/h2*4H,3H2,1-2H3,(H,10,11);;
InChIKeyFCLFPDWUFZTLFR-UHFFFAOYSA-N
MW518.45 g/mol
LogP0.51
Rot. Bonds8

About bis(5-methyl-2,4-dioxohexanoic acid);ruthenium

bis(5-methyl-2,4-dioxohexanoic acid);ruthenium (PubChem CID 155643554) has the molecular formula C14H20O8Ru2 and a molecular weight of 518.45 g/mol. Its IUPAC name is bis(5-methyl-2,4-dioxohexanoic acid);ruthenium.

Molecular Properties

Compound Namebis(5-methyl-2,4-dioxohexanoic acid);ruthenium
PubChem CID155643554
Molecular FormulaC14H20O8Ru2
Molecular Weight518.45 g/mol
Exact Mass519.92
IUPAC Namebis(5-methyl-2,4-dioxohexanoic acid);ruthenium
SMILESCC(C)C(=O)CC(=O)C(=O)O.CC(C)C(=O)CC(=O)C(=O)O.[Ru].[Ru]
InChIInChI=1S/2C7H10O4.2Ru/c2*1-4(2)5(8)3-6(9)7(10)11;;/h2*4H,3H2,1-2H3,(H,10,11);;
InChIKeyFCLFPDWUFZTLFR-UHFFFAOYSA-N
XLogP0.51
TPSA142.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.45
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

gold(3+);tris(5-methyl-2,4-dioxohexanoate)
CID 159385576
2,6-dimethylheptane-3,5-dione;pentane-2,4-dione
CID 159905404
copper 5-methylhexane-2,4-dione
CID 54598918
6-methyl-3,5-dioxoheptanoic acid;silver
CID 159846801
(5R)-5,6-dihydroxy-2,4-dioxohexanoic acid
CID 90984317
(2S)-2-aminopropanoic acid;2-oxobutanedioic acid
CID 20745573
4-methylsulfanyl-2,4-dioxobutanoic acid
CID 123205508
CID 158744301
CID 158744301
5-methoxy-4-methyl-2,5-dioxopentanoic acid
CID 174869002
2,6-dimethylheptane-3,5-dione;methyl 3-oxobutanoate
CID 174845734
4-methyl-3-oxo-N-propan-2-ylpentanamide
CID 59848448
5-chloro-2-methylhex-5-en-3-one
CID 13108203

Frequently Asked Questions

What is the IUPAC name of bis(5-methyl-2,4-dioxohexanoic acid);ruthenium?
The IUPAC name of bis(5-methyl-2,4-dioxohexanoic acid);ruthenium (CID 155643554) is bis(5-methyl-2,4-dioxohexanoic acid);ruthenium.
What is the SMILES notation for bis(5-methyl-2,4-dioxohexanoic acid);ruthenium?
The canonical SMILES for bis(5-methyl-2,4-dioxohexanoic acid);ruthenium is CC(C)C(=O)CC(=O)C(=O)O.CC(C)C(=O)CC(=O)C(=O)O.[Ru].[Ru].
What is the InChIKey of bis(5-methyl-2,4-dioxohexanoic acid);ruthenium?
The InChIKey is FCLFPDWUFZTLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H10O4.2Ru/c2*1-4(2)5(8)3-6(9)7(10)11;;/h2*4H,3H2,1-2H3,(H,10,11);;.
What are the key properties of bis(5-methyl-2,4-dioxohexanoic acid);ruthenium?
bis(5-methyl-2,4-dioxohexanoic acid);ruthenium has a molecular weight of 518.45 g/mol, XLogP of 0.51, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-methyl-2,4-dioxohexanoic acid);ruthenium is sourced from PubChem (CID 155643554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).