gold(3+);tris(5-methyl-2,4-dioxohexanoate)

C21H27AuO12 — CID 159385576

IUPACgold(3+);tris(5-methyl-2,4-dioxohexanoate)
SMILESCC(C)C(=O)CC(=O)C(=O)[O-].CC(C)C(=O)CC(=O)C(=O)[O-].CC(C)C(=O)CC(=O)C(=O)[O-].[Au+3]
InChIInChI=1S/3C7H10O4.Au/c3*1-4(2)5(8)3-6(9)7(10)11;/h3*4H,3H2,1-2H3,(H,10,11);/q;;;+3/p-3
InChIKeyLLLIAAAONSQIPU-UHFFFAOYSA-K
MW668.40 g/mol
LogP-3.24
Rot. Bonds12

About gold(3+);tris(5-methyl-2,4-dioxohexanoate)

gold(3+);tris(5-methyl-2,4-dioxohexanoate) (PubChem CID 159385576) has the molecular formula C21H27AuO12 and a molecular weight of 668.40 g/mol. Its IUPAC name is gold(3+);tris(5-methyl-2,4-dioxohexanoate).

Molecular Properties

Compound Namegold(3+);tris(5-methyl-2,4-dioxohexanoate)
PubChem CID159385576
Molecular FormulaC21H27AuO12
Molecular Weight668.40 g/mol
Exact Mass668.12
IUPAC Namegold(3+);tris(5-methyl-2,4-dioxohexanoate)
SMILESCC(C)C(=O)CC(=O)C(=O)[O-].CC(C)C(=O)CC(=O)C(=O)[O-].CC(C)C(=O)CC(=O)C(=O)[O-].[Au+3]
InChIInChI=1S/3C7H10O4.Au/c3*1-4(2)5(8)3-6(9)7(10)11;/h3*4H,3H2,1-2H3,(H,10,11);/q;;;+3/p-3
InChIKeyLLLIAAAONSQIPU-UHFFFAOYSA-K
XLogP-3.24
TPSA222.81 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.40
LogP ≤ 5-3.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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(5-methyl-2,4-dioxohexanoic acid);ruthenium
CID 155643554
2,6-dimethylheptane-3,5-dione;pentane-2,4-dione
CID 159905404
copper 5-methylhexane-2,4-dione
CID 54598918
5-chloro-2-methylhex-5-en-3-one
CID 13108203
4-methyl-3-oxo-N-propan-2-ylpentanamide
CID 59848448
silver 2,4-dioxopentanoate
CID 87329053
N-acetyl-4-methyl-3-oxopentanamide
CID 12820668
6-methyl-3,5-dioxoheptanoic acid;silver
CID 159846801
calcium 4-methyl-2-oxopentanoate
CID 3016698
potassium 4-hydroxy-2-oxopentanoate
CID 169441902
ethane-1,2-diamine;gold(3+);tris(2-methylpropanoate)
CID 174680586
(Z)-2-propan-2-yl-3-prop-2-enylbut-2-enedioate
CID 23164246

Frequently Asked Questions

What is the IUPAC name of gold(3+);tris(5-methyl-2,4-dioxohexanoate)?
The IUPAC name of gold(3+);tris(5-methyl-2,4-dioxohexanoate) (CID 159385576) is gold(3+);tris(5-methyl-2,4-dioxohexanoate).
What is the SMILES notation for gold(3+);tris(5-methyl-2,4-dioxohexanoate)?
The canonical SMILES for gold(3+);tris(5-methyl-2,4-dioxohexanoate) is CC(C)C(=O)CC(=O)C(=O)[O-].CC(C)C(=O)CC(=O)C(=O)[O-].CC(C)C(=O)CC(=O)C(=O)[O-].[Au+3].
What is the InChIKey of gold(3+);tris(5-methyl-2,4-dioxohexanoate)?
The InChIKey is LLLIAAAONSQIPU-UHFFFAOYSA-K. The full InChI is InChI=1S/3C7H10O4.Au/c3*1-4(2)5(8)3-6(9)7(10)11;/h3*4H,3H2,1-2H3,(H,10,11);/q;;;+3/p-3.
What are the key properties of gold(3+);tris(5-methyl-2,4-dioxohexanoate)?
gold(3+);tris(5-methyl-2,4-dioxohexanoate) has a molecular weight of 668.40 g/mol, XLogP of -3.24, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for gold(3+);tris(5-methyl-2,4-dioxohexanoate) is sourced from PubChem (CID 159385576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).