Mrv0541 05061311182D          

 13 12  0  0  0  0            999 V2000
   -0.7145   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.2539    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
    1.4289   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  7  2  2  0  0  0  0
  7  6  1  0  0  0  0
  8  3  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 10  4  2  0  0  0  0
 11  6  2  0  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM032971

> <DATABASE_NAME>
chemdb

> <SMILES>
C\C=C(\C=O)C(CC=O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H12O4/c1-2-7(6-11)8(3-4-10)5-9(12)13/h2,4,6,8H,3,5H2,1H3,(H,12,13)/b7-2-

> <INCHI_KEY>
DBMWDRVDXUPGBP-UQCOIBPSSA-N

> <FORMULA>
C9H12O4

> <MOLECULAR_WEIGHT>
184.1892

> <EXACT_MASS>
184.073558872

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
17.946917782373692

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4E)-4-formyl-3-(2-oxoethyl)hex-4-enoic acid

> <ALOGPS_LOGP>
1.19

> <JCHEM_LOGP>
-0.02185816666666654

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.207780434393904

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.312647921547194

> <JCHEM_PKA_STRONGEST_BASIC>
-4.406775521769874

> <JCHEM_POLAR_SURFACE_AREA>
71.44

> <JCHEM_REFRACTIVITY>
47.153600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4E)-4-formyl-3-(2-oxoethyl)hex-4-enoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-Formyl-3-(formylmethyl)-4-hexenoic acid

$$$$