Mrv0541 05061308372D          

 24 23  0  0  0  0            999 V2000
  -10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9124    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1980    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2336    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5191    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8046    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0901    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3757    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6612    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9467    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2323    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8033    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0888    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4835    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6256    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0546    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3401    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3401    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18  4  1  0  0  0  0
 19 17  1  0  0  0  0
 21 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB014383

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCCCCCCCCCCCCC(=O)CC(O)CCC

> <INCHI_IDENTIFIER>
InChI=1S/C22H44O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(24)20-21(23)18-4-2/h21,23H,3-20H2,1-2H3

> <INCHI_KEY>
GBEUDUOROXAYDL-UHFFFAOYSA-N

> <FORMULA>
C22H44O2

> <MOLECULAR_WEIGHT>
340.5836

> <EXACT_MASS>
340.334130652

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
46.3689456370259

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxydocosan-6-one

> <ALOGPS_LOGP>
8.30

> <JCHEM_LOGP>
7.834207740333332

> <ALOGPS_LOGS>
-6.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.200084886026495

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.082554986217026

> <JCHEM_PKA_STRONGEST_BASIC>
-2.761249158715727

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
105.18109999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.76e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxydocosan-6-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB014383

> <GENERIC_NAME>
4-Hydroxy-6-docosanone

$$$$