Mrv0541 02241205212D          

 15 14  0  0  0  0            999 V2000
    2.4750    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 Pd  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
    0.0000   -1.4289    0.0000 C   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
  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  2  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>
T3D1584

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O2.C5H7O2.Pd/c2*1-4(6)3-5(2)7;/h3,6H,1-2H3;3H,1-2H3;/q;;+1/p-1/b4-3-;;

> <INCHI_KEY>
AOXHRGUNUJXCLQ-GSBNXNDCSA-M

> <FORMULA>
C10H14O4Pd

> <MOLECULAR_WEIGHT>
304.64

> <EXACT_MASS>
303.992692023

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
21.797361284568886

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
O2-({[(2Z)-4-oxopent-2-en-2-yl]oxy}palladio)pent-2-ene-2,4-dione

> <ALOGPS_LOGP>
1.07

> <ALOGPS_LOGS>
-1.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
77.50999999999999

> <JCHEM_REFRACTIVITY>
66.30579999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.79e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
O2-({[(2Z)-4-oxopent-2-en-2-yl]oxy}palladio)pent-2-ene-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1584

> <NAME>
Bis(2,4-pentanedionato) palladium(II)

> <CAS>
14024-61-4

> <SYNONYMS>
Bis(2,4-pentanedionato)palladium; Palladium (II) di(4-oxopent-2-en-2-oate); Palladium acetyl acetonate; Palladium acetylacetonate; Palladium bis(2,4-pentanedionate); Palladium bis(acetoacetonate); Palladium bis(acetylacetonate); Palladium diacetylacetonate; Palladium(II) 2,4-pentanedionate; Palladium(II) acetylacetonate; Palladium, bis(2,4-pentanedionato)- (8CI); Palladium, bis(2,4-pentanedionato-O,O')-, (SP-4-1)- (9CI)

> <TYPES>
Organic Compound; Palladium Compound; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

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