Mrv0541 02241205432D          

 16 17  0  0  0  0            999 V2000
   -0.1105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 V   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  2 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1642

> <DATABASE_NAME>
t3db

> <SMILES>
CC1O[V]2(=O)(OC(C)C=C(C)O2)OC(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/2C5H9O2.O.V/c2*1-4(6)3-5(2)7;;/h2*3-4,7H,1-2H3;;/q2*-1;;+4/p-2/b2*5-3-;;

> <INCHI_KEY>
KEZAGSCYYBZMGP-XQGOTRMOSA-L

> <FORMULA>
C10H16O5V

> <MOLECULAR_WEIGHT>
267.1725

> <EXACT_MASS>
267.043737297

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
23.79111130608071

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,4,8,10-tetramethyl-6-oxo-1,5,7,11-tetraoxa-6-vanadaspiro[5.5]undeca-2,8-diene

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
0.7804000000000006

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.953237128656827

> <JCHEM_POLAR_SURFACE_AREA>
53.99000000000001

> <JCHEM_REFRACTIVITY>
55.86450000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4,8,10-tetramethyl-6-oxo-1,5,7,11-tetraoxa-6-vanadaspiro[5.5]undeca-2,8-diene

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1642

> <NAME>
Vanadyl acetylacetonate

> <CAS>
3153-26-2

> <SYNONYMS>
Bis(acetylacetonato)oxovanadium; Bis(acetylacetonato)oxyvanadium; Oxobis(2,4-pentanedionato)vanadium; Oxobis(acetylacetonato)vanadium; Oxobis(pentane-2,4-dionato-O,O')vanadium; Vanadium oxyacetoacetonate; Vanadium, oxobis(2,4-pentanedionato)- (8CI); Vanadyl acetylacetonic acid; Vanadyl bis(2,4-pentanedionate); Vanadyl bis(acetylacetonate)

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

$$$$