Mrv1652305271900112D          

 20 19  0  0  0  0            999 V2000
    4.9983   -0.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9983    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2850    0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5704    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8558    0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279    0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7133    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7133    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279    0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8558    0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5704    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2850    0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9997    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7129    0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7129    0.8238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2850   -0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5704   -0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB001022

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C18H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-4-2/h3-17H2,1-2H3

> <INCHI_KEY>
XIRNKXNNONJFQO-UHFFFAOYSA-N

> <FORMULA>
C18H36O2

> <MOLECULAR_WEIGHT>
284.4772

> <EXACT_MASS>
284.271530396

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
38.4782686296278

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl hexadecanoate

> <ALOGPS_LOGP>
7.78

> <JCHEM_LOGP>
6.759284788333334

> <ALOGPS_LOGS>
-6.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.032123337017739

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
86.60129999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.56e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl palmitate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB001022

> <GENERIC_NAME>
Ethyl hexadecanoate

$$$$