bis(3-acetyl-3-chloro-2,4-dioxopentanoate);oxovanadium(2+)

C14H12Cl2O11V — CID 19382546

IUPACbis(3-acetyl-3-chloro-2,4-dioxopentanoate);oxovanadium(2+)
SMILESCC(=O)C(Cl)(C(C)=O)C(=O)C(=O)[O-].CC(=O)C(Cl)(C(C)=O)C(=O)C(=O)[O-].O=[V+2]
InChIInChI=1S/2C7H7ClO5.O.V/c2*1-3(9)7(8,4(2)10)5(11)6(12)13;;/h2*1-2H3,(H,12,13);;/q;;;+2/p-2
InChIKeySLYFBDIAMFTBCA-UHFFFAOYSA-L
MW478.09 g/mol
LogP-3.20
Rot. Bonds8

About bis(3-acetyl-3-chloro-2,4-dioxopentanoate);oxovanadium(2+)

bis(3-acetyl-3-chloro-2,4-dioxopentanoate);oxovanadium(2+) (PubChem CID 19382546) has the molecular formula C14H12Cl2O11V and a molecular weight of 478.09 g/mol. Its IUPAC name is bis(3-acetyl-3-chloro-2,4-dioxopentanoate);oxovanadium(2+).

Molecular Properties

Compound Namebis(3-acetyl-3-chloro-2,4-dioxopentanoate);oxovanadium(2+)
PubChem CID19382546
Molecular FormulaC14H12Cl2O11V
Molecular Weight478.09 g/mol
Exact Mass476.92
IUPAC Namebis(3-acetyl-3-chloro-2,4-dioxopentanoate);oxovanadium(2+)
SMILESCC(=O)C(Cl)(C(C)=O)C(=O)C(=O)[O-].CC(=O)C(Cl)(C(C)=O)C(=O)C(=O)[O-].O=[V+2]
InChIInChI=1S/2C7H7ClO5.O.V/c2*1-3(9)7(8,4(2)10)5(11)6(12)13;;/h2*1-2H3,(H,12,13);;/q;;;+2/p-2
InChIKeySLYFBDIAMFTBCA-UHFFFAOYSA-L
XLogP-3.20
TPSA199.75 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.09
LogP ≤ 5-3.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

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potassium;methanol;acetate
CID 87290228
potassium;sodium;diacetate
CID 21470705
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Frequently Asked Questions

What is the IUPAC name of bis(3-acetyl-3-chloro-2,4-dioxopentanoate);oxovanadium(2+)?
The IUPAC name of bis(3-acetyl-3-chloro-2,4-dioxopentanoate);oxovanadium(2+) (CID 19382546) is bis(3-acetyl-3-chloro-2,4-dioxopentanoate);oxovanadium(2+).
What is the SMILES notation for bis(3-acetyl-3-chloro-2,4-dioxopentanoate);oxovanadium(2+)?
The canonical SMILES for bis(3-acetyl-3-chloro-2,4-dioxopentanoate);oxovanadium(2+) is CC(=O)C(Cl)(C(C)=O)C(=O)C(=O)[O-].CC(=O)C(Cl)(C(C)=O)C(=O)C(=O)[O-].O=[V+2].
What is the InChIKey of bis(3-acetyl-3-chloro-2,4-dioxopentanoate);oxovanadium(2+)?
The InChIKey is SLYFBDIAMFTBCA-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H7ClO5.O.V/c2*1-3(9)7(8,4(2)10)5(11)6(12)13;;/h2*1-2H3,(H,12,13);;/q;;;+2/p-2.
What are the key properties of bis(3-acetyl-3-chloro-2,4-dioxopentanoate);oxovanadium(2+)?
bis(3-acetyl-3-chloro-2,4-dioxopentanoate);oxovanadium(2+) has a molecular weight of 478.09 g/mol, XLogP of -3.20, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-acetyl-3-chloro-2,4-dioxopentanoate);oxovanadium(2+) is sourced from PubChem (CID 19382546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).