tris(3-oxobutanoate);vanadium

C12H15O9V-3 — CID 14671412

IUPACtris(3-oxobutanoate);vanadium
SMILESCC(=O)CC(=O)[O-].CC(=O)CC(=O)[O-].CC(=O)CC(=O)[O-].[V]
InChIInChI=1S/3C4H6O3.V/c3*1-3(5)2-4(6)7;/h3*2H2,1H3,(H,6,7);/p-3
InChIKeyNZXAQRAFUPGEGG-UHFFFAOYSA-K
MW354.19 g/mol
LogP-3.86
Rot. Bonds6

About tris(3-oxobutanoate);vanadium

tris(3-oxobutanoate);vanadium (PubChem CID 14671412) has the molecular formula C12H15O9V-3 and a molecular weight of 354.19 g/mol. Its IUPAC name is tris(3-oxobutanoate);vanadium.

Molecular Properties

Compound Nametris(3-oxobutanoate);vanadium
PubChem CID14671412
Molecular FormulaC12H15O9V-3
Molecular Weight354.19 g/mol
Exact Mass354.02
IUPAC Nametris(3-oxobutanoate);vanadium
SMILESCC(=O)CC(=O)[O-].CC(=O)CC(=O)[O-].CC(=O)CC(=O)[O-].[V]
InChIInChI=1S/3C4H6O3.V/c3*1-3(5)2-4(6)7;/h3*2H2,1H3,(H,6,7);/p-3
InChIKeyNZXAQRAFUPGEGG-UHFFFAOYSA-K
XLogP-3.86
TPSA171.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.19
LogP ≤ 5-3.86
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

pentakis(3-oxobutanoate);pentakis(oxygen(2-));tris(vanadium)
CID 19008568
hexakis(3-oxobutanoate);tungsten
CID 173116333
nickel(2+);3-oxobutanoate
CID 22242614
barium(2+);bis(3-oxobutanoate)
CID 87577047
bis(3-oxobutanoate);propylaluminum(2+)
CID 175370706
cobalt(3+);3-oxobutanoate;bis(propan-2-olate)
CID 173419525
3-oxobutanoate;prop-2-enoate
CID 21216987
N,N-diethylethanamine;3-oxobutanoate
CID 19857191
tetrakis(3,5-dioxohexanoate);zirconium(4+)
CID 22717551
cycloocta-1,5-diene;3-oxobutanoate;rhodium
CID 159127896
dibutyltin(2+);bis(3-oxobutanoate)
CID 22571283
pentakis(oxygen(2-));pentane-2,4-dione;bis(vanadium)
CID 158275345

Frequently Asked Questions

What is the IUPAC name of tris(3-oxobutanoate);vanadium?
The IUPAC name of tris(3-oxobutanoate);vanadium (CID 14671412) is tris(3-oxobutanoate);vanadium.
What is the SMILES notation for tris(3-oxobutanoate);vanadium?
The canonical SMILES for tris(3-oxobutanoate);vanadium is CC(=O)CC(=O)[O-].CC(=O)CC(=O)[O-].CC(=O)CC(=O)[O-].[V].
What is the InChIKey of tris(3-oxobutanoate);vanadium?
The InChIKey is NZXAQRAFUPGEGG-UHFFFAOYSA-K. The full InChI is InChI=1S/3C4H6O3.V/c3*1-3(5)2-4(6)7;/h3*2H2,1H3,(H,6,7);/p-3.
What are the key properties of tris(3-oxobutanoate);vanadium?
tris(3-oxobutanoate);vanadium has a molecular weight of 354.19 g/mol, XLogP of -3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3-oxobutanoate);vanadium is sourced from PubChem (CID 14671412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).