Mrv1652307241900402D          

  8  7  0  0  0  0            999 V2000
   -2.0224   -0.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2939   -0.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8338   -0.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1341   -0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5622   -0.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5943   -0.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5910   -1.2424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6231    0.7440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  4  6  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4194

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O2/c1-2-6(8)4-3-5-7/h3-6,8H,2H2,1H3/b4-3+

> <INCHI_KEY>
JYTUBIHWMKQZRB-ONEGZZNKSA-N

> <FORMULA>
C6H10O2

> <MOLECULAR_WEIGHT>
114.1424

> <EXACT_MASS>
114.068079564

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
12.386365327375112

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.69

> <JCHEM_LOGP>
0.4192922979999999

> <ALOGPS_LOGS>
-0.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.86556033954091

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8576039074848056

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
32.757

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.49e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxyhexenal

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4194

> <NAME>
4-Hydroxyhexanal

> <CAS>
109710-36-3

> <SYNONYMS>
4-Hydroxy-2-hexenal; (e)-4-hydroxyhex-2-enal; (e)-4-hydroxy-2-hexenal (pubchem)

> <TYPES>
Organic Compound; Aldehyde; Ester; Uremic Toxin; Natural Compound

$$$$