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13395-16-9 molecular structure
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copper(2+) ion bis(4-oxopent-2-en-2-olate)

ChemBase ID: 108393
Molecular Formular: C10H14CuO4
Molecular Mass: 261.76176
Monoisotopic Mass: 261.01880643
SMILES and InChIs

SMILES:
[Cu+2].C/C(=C/C(=O)C)/[O-].C/C(=C/C(=O)C)/[O-]
Canonical SMILES:
[O-]/C(=C\C(=O)C)/C.[O-]/C(=C\C(=O)C)/C.[Cu+2]
InChI:
InChI=1S/2C5H8O2.Cu/c2*1-4(6)3-5(2)7;/h2*3,6H,1-2H3;/q;;+2/p-2
InChIKey:
QYJPSWYYEKYVEJ-UHFFFAOYSA-L

Cite this record

CBID:108393 http://www.chembase.cn/molecule-108393.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
copper(2+) ion bis(4-oxopent-2-en-2-olate)
IUPAC Traditional name
copper(2+) bis(4-oxopent-2-en-2-olate)
Synonyms
CUPRIC ACETYLACETONATE
CAS Number
13395-16-9
EC Number
236-477-9
PubChem SID
162094413
PubChem CID
11149677

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05207199 external link Add to cart Please log in.
Data Source Data ID
PubChem 11149677 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.890059  H Acceptors
H Donor LogD (pH = 5.5) 0.34432292 
LogD (pH = 7.4) 0.33067483  Log P 0.3444997 
Molar Refractivity 39.1896 cm3 Polarizability 10.113493 Å3
Polar Surface Area 40.13 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
RTECS
GL6520000 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
R:36/37/38-58 expand Show data source
Safety Statements
S:20-25-26-37/39-61 expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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