pentakis(3-oxobutanoate);pentakis(oxygen(2-));tris(vanadium)

C20H25O20V3-15 — CID 19008568

IUPACpentakis(3-oxobutanoate);pentakis(oxygen(2-));tris(vanadium)
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-].[O-2].[O-2].[O-2].[O-2].[O-2].[V].[V].[V]
InChIInChI=1S/5C4H6O3.5O.3V/c5*1-3(5)2-4(6)7;;;;;;;;/h5*2H2,1H3,(H,6,7);;;;;;;;/q;;;;;5*-2;;;/p-5
InChIKeyJRCRLEBVINWGEH-UHFFFAOYSA-I
MW738.23 g/mol
LogP-7.02
Rot. Bonds10

About pentakis(3-oxobutanoate);pentakis(oxygen(2-));tris(vanadium)

pentakis(3-oxobutanoate);pentakis(oxygen(2-));tris(vanadium) (PubChem CID 19008568) has the molecular formula C20H25O20V3-15 and a molecular weight of 738.23 g/mol. Its IUPAC name is pentakis(3-oxobutanoate);pentakis(oxygen(2-));tris(vanadium).

Molecular Properties

Compound Namepentakis(3-oxobutanoate);pentakis(oxygen(2-));tris(vanadium)
PubChem CID19008568
Molecular FormulaC20H25O20V3-15
Molecular Weight738.23 g/mol
Exact Mass737.93
IUPAC Namepentakis(3-oxobutanoate);pentakis(oxygen(2-));tris(vanadium)
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-].[O-2].[O-2].[O-2].[O-2].[O-2].[V].[V].[V]
InChIInChI=1S/5C4H6O3.5O.3V/c5*1-3(5)2-4(6)7;;;;;;;;/h5*2H2,1H3,(H,6,7);;;;;;;;/q;;;;;5*-2;;;/p-5
InChIKeyJRCRLEBVINWGEH-UHFFFAOYSA-I
XLogP-7.02
TPSA428.50 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.23
LogP ≤ 5-7.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

tris(3-oxobutanoate);vanadium
CID 14671412
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barium(2+);bis(3-oxobutanoate)
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cobalt(3+);3-oxobutanoate;bis(propan-2-olate)
CID 173419525
bis(3-oxobutanoate);propylaluminum(2+)
CID 175370706
pentakis(oxygen(2-));pentane-2,4-dione;bis(vanadium)
CID 158275345
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
tris(4-oxopentanoate);vanadium
CID 157360073

Frequently Asked Questions

What is the IUPAC name of pentakis(3-oxobutanoate);pentakis(oxygen(2-));tris(vanadium)?
The IUPAC name of pentakis(3-oxobutanoate);pentakis(oxygen(2-));tris(vanadium) (CID 19008568) is pentakis(3-oxobutanoate);pentakis(oxygen(2-));tris(vanadium).
What is the SMILES notation for pentakis(3-oxobutanoate);pentakis(oxygen(2-));tris(vanadium)?
The canonical SMILES for pentakis(3-oxobutanoate);pentakis(oxygen(2-));tris(vanadium) 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-].[O-2].[O-2].[O-2].[O-2].[O-2].[V].[V].[V].
What is the InChIKey of pentakis(3-oxobutanoate);pentakis(oxygen(2-));tris(vanadium)?
The InChIKey is JRCRLEBVINWGEH-UHFFFAOYSA-I. The full InChI is InChI=1S/5C4H6O3.5O.3V/c5*1-3(5)2-4(6)7;;;;;;;;/h5*2H2,1H3,(H,6,7);;;;;;;;/q;;;;;5*-2;;;/p-5.
What are the key properties of pentakis(3-oxobutanoate);pentakis(oxygen(2-));tris(vanadium)?
pentakis(3-oxobutanoate);pentakis(oxygen(2-));tris(vanadium) has a molecular weight of 738.23 g/mol, XLogP of -7.02, 10 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis(3-oxobutanoate);pentakis(oxygen(2-));tris(vanadium) is sourced from PubChem (CID 19008568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).