tris(2,2-dimethyl-3-oxobutanoate);gold(3+)

C18H27AuO9 — CID 23206789

IUPACtris(2,2-dimethyl-3-oxobutanoate);gold(3+)
SMILESCC(=O)C(C)(C)C(=O)[O-].CC(=O)C(C)(C)C(=O)[O-].CC(=O)C(C)(C)C(=O)[O-].[Au+3]
InChIInChI=1S/3C6H10O3.Au/c3*1-4(7)6(2,3)5(8)9;/h3*1-3H3,(H,8,9);/q;;;+3/p-3
InChIKeyWZUXKZFEBZLXOT-UHFFFAOYSA-K
MW584.37 g/mol
LogP-1.95
Rot. Bonds6

About tris(2,2-dimethyl-3-oxobutanoate);gold(3+)

tris(2,2-dimethyl-3-oxobutanoate);gold(3+) (PubChem CID 23206789) has the molecular formula C18H27AuO9 and a molecular weight of 584.37 g/mol. Its IUPAC name is tris(2,2-dimethyl-3-oxobutanoate);gold(3+).

Molecular Properties

Compound Nametris(2,2-dimethyl-3-oxobutanoate);gold(3+)
PubChem CID23206789
Molecular FormulaC18H27AuO9
Molecular Weight584.37 g/mol
Exact Mass584.13
IUPAC Nametris(2,2-dimethyl-3-oxobutanoate);gold(3+)
SMILESCC(=O)C(C)(C)C(=O)[O-].CC(=O)C(C)(C)C(=O)[O-].CC(=O)C(C)(C)C(=O)[O-].[Au+3]
InChIInChI=1S/3C6H10O3.Au/c3*1-4(7)6(2,3)5(8)9;/h3*1-3H3,(H,8,9);/q;;;+3/p-3
InChIKeyWZUXKZFEBZLXOT-UHFFFAOYSA-K
XLogP-1.95
TPSA171.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.37
LogP ≤ 5-1.95
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

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Frequently Asked Questions

What is the IUPAC name of tris(2,2-dimethyl-3-oxobutanoate);gold(3+)?
The IUPAC name of tris(2,2-dimethyl-3-oxobutanoate);gold(3+) (CID 23206789) is tris(2,2-dimethyl-3-oxobutanoate);gold(3+).
What is the SMILES notation for tris(2,2-dimethyl-3-oxobutanoate);gold(3+)?
The canonical SMILES for tris(2,2-dimethyl-3-oxobutanoate);gold(3+) is CC(=O)C(C)(C)C(=O)[O-].CC(=O)C(C)(C)C(=O)[O-].CC(=O)C(C)(C)C(=O)[O-].[Au+3].
What is the InChIKey of tris(2,2-dimethyl-3-oxobutanoate);gold(3+)?
The InChIKey is WZUXKZFEBZLXOT-UHFFFAOYSA-K. The full InChI is InChI=1S/3C6H10O3.Au/c3*1-4(7)6(2,3)5(8)9;/h3*1-3H3,(H,8,9);/q;;;+3/p-3.
What are the key properties of tris(2,2-dimethyl-3-oxobutanoate);gold(3+)?
tris(2,2-dimethyl-3-oxobutanoate);gold(3+) has a molecular weight of 584.37 g/mol, XLogP of -1.95, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,2-dimethyl-3-oxobutanoate);gold(3+) is sourced from PubChem (CID 23206789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).