hexakis(3-oxobutanoate);tungsten

C24H30O18W-6 — CID 173116333

IUPAChexakis(3-oxobutanoate);tungsten
SMILESCC(=O)CC(=O)[O-].CC(=O)CC(=O)[O-].CC(=O)CC(=O)[O-].CC(=O)CC(=O)[O-].CC(=O)CC(=O)[O-].CC(=O)CC(=O)[O-].[W]
InChIInChI=1S/6C4H6O3.W/c6*1-3(5)2-4(6)7;/h6*2H2,1H3,(H,6,7);/p-6
InChIKeyWJDDGFNGUPVMFU-UHFFFAOYSA-H
MW790.33 g/mol
LogP-7.71
Rot. Bonds12

About hexakis(3-oxobutanoate);tungsten

hexakis(3-oxobutanoate);tungsten (PubChem CID 173116333) has the molecular formula C24H30O18W-6 and a molecular weight of 790.33 g/mol. Its IUPAC name is hexakis(3-oxobutanoate);tungsten.

Molecular Properties

Compound Namehexakis(3-oxobutanoate);tungsten
PubChem CID173116333
Molecular FormulaC24H30O18W-6
Molecular Weight790.33 g/mol
Exact Mass790.10
IUPAC Namehexakis(3-oxobutanoate);tungsten
SMILESCC(=O)CC(=O)[O-].CC(=O)CC(=O)[O-].CC(=O)CC(=O)[O-].CC(=O)CC(=O)[O-].CC(=O)CC(=O)[O-].CC(=O)CC(=O)[O-].[W]
InChIInChI=1S/6C4H6O3.W/c6*1-3(5)2-4(6)7;/h6*2H2,1H3,(H,6,7);/p-6
InChIKeyWJDDGFNGUPVMFU-UHFFFAOYSA-H
XLogP-7.71
TPSA343.20 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.33
LogP ≤ 5-7.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Related Compounds

barium(2+);bis(3-oxobutanoate)
CID 87577047
nickel(2+);3-oxobutanoate
CID 22242614
tris(3-oxobutanoate);vanadium
CID 14671412
pentakis(3-oxobutanoate);pentakis(oxygen(2-));tris(vanadium)
CID 19008568
bis(3-oxobutanoate);propylaluminum(2+)
CID 175370706
cobalt(3+);3-oxobutanoate;bis(propan-2-olate)
CID 173419525
N,N-diethylethanamine;3-oxobutanoate
CID 19857191
3-oxobutanoate;prop-2-enoate
CID 21216987
tetrakis(3,5-dioxohexanoate);zirconium(4+)
CID 22717551
cycloocta-1,5-diene;3-oxobutanoate;rhodium
CID 159127896
dibutyltin(2+);bis(3-oxobutanoate)
CID 22571283
silver;iridium(3+);tetraacetate
CID 175390811

Frequently Asked Questions

What is the IUPAC name of hexakis(3-oxobutanoate);tungsten?
The IUPAC name of hexakis(3-oxobutanoate);tungsten (CID 173116333) is hexakis(3-oxobutanoate);tungsten.
What is the SMILES notation for hexakis(3-oxobutanoate);tungsten?
The canonical SMILES for hexakis(3-oxobutanoate);tungsten is CC(=O)CC(=O)[O-].CC(=O)CC(=O)[O-].CC(=O)CC(=O)[O-].CC(=O)CC(=O)[O-].CC(=O)CC(=O)[O-].CC(=O)CC(=O)[O-].[W].
What is the InChIKey of hexakis(3-oxobutanoate);tungsten?
The InChIKey is WJDDGFNGUPVMFU-UHFFFAOYSA-H. The full InChI is InChI=1S/6C4H6O3.W/c6*1-3(5)2-4(6)7;/h6*2H2,1H3,(H,6,7);/p-6.
What are the key properties of hexakis(3-oxobutanoate);tungsten?
hexakis(3-oxobutanoate);tungsten has a molecular weight of 790.33 g/mol, XLogP of -7.71, 12 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(3-oxobutanoate);tungsten is sourced from PubChem (CID 173116333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).