Mrv0541 02241205062D          

 15 14  0  0  0  0            999 V2000
    3.7125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 Cu  0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1229

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=O)\C=C(\C)O[Cu]O\C(C)=C\C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/2C5H8O2.Cu/c2*1-4(6)3-5(2)7;/h2*3,6H,1-2H3;/q;;+2/p-2/b4-3+;4-3-;

> <INCHI_KEY>
QYJPSWYYEKYVEJ-OHSCNOFNSA-L

> <FORMULA>
C10H14CuO4

> <MOLECULAR_WEIGHT>
261.762

> <EXACT_MASS>
261.018810015

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
22.45644403263839

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3Z)-4-[({[(2E)-4-oxopent-2-en-2-yl]oxy}cuprio)oxy]pent-3-en-2-one

> <ALOGPS_LOGP>
1.08

> <JCHEM_LOGP>
-0.045399999999999996

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.738200537262987

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.13614049234866

> <JCHEM_PKA_STRONGEST_BASIC>
-4.622114548650297

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
54.84980000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.90e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z)-4-[({[(2E)-4-oxopent-2-en-2-yl]oxy}cuprio)oxy]pent-3-en-2-one

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1229

> <NAME>
Copper acetylacetonate

> <CAS>
13395-16-9

> <SYNONYMS>
Bis(2,4-pentanedionato)copper; Bis(acetylacetonato)copper; Copper (Z)-4-oxopent-2-en-2-olate; Copper acetylacetonic acid; Copper bis(2,4-pentanedionate); Copper bis(acetylacetonate); Copper diacetylacetonate; Copper(II) 2,4-pentanedionate; Copper(II) acetylacetonate; Cupric acetylacetonate

> <TYPES>
Organic Compound; Copper Compound; Ester; Organometallic; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

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