Mrv0541 02231219562D          

 11 10  0  0  0  0            999 V2000
   14.2567  -10.6475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1131  -12.7102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6858  -11.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9713  -11.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4004  -11.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2567  -11.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1148  -11.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8293  -11.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5422  -11.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8277  -11.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1131  -11.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4180

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3/b7-5+

> <INCHI_KEY>
JVJFIQYAHPMBBX-FNORWQNLSA-N

> <FORMULA>
C9H16O2

> <MOLECULAR_WEIGHT>
156.2221

> <EXACT_MASS>
156.115029756

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
18.707275407887074

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-4-hydroxynon-2-enal

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
1.7529982929999997

> <ALOGPS_LOGS>
-1.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.8565322575265

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8615527905579086

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
46.56

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trans-4-hydroxy-2-nonenal

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4180

> <NAME>
4-Hydroxynonenal

> <CAS>
75899-68-2

> <SYNONYMS>
4-Hydroxy-2,3-nonenal; 4-Hydroxy-2-Nonenal; 4-Hydroxynon-2-enal; trans-4-Hydroxy-2-nonenal

> <TYPES>
Organic Compound; Ester; Food Toxin; Metabolite; Uremic Toxin; Natural Compound

$$$$