Mrv0541 10101423092D          

 20 19  0  0  0  0            999 V2000
    6.2980   -3.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1585   -3.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125   -3.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4440   -3.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7269   -3.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7295   -3.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4414   -3.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0150   -3.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1559   -3.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8703   -3.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5848   -3.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2993   -3.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0137   -3.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7282   -3.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3006   -3.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4427   -3.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5861   -3.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1572   -3.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1572   -4.3973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8716   -3.1598    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  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  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  8  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 18  2  0  0  0  0
 20 17  1  0  0  0  0
 20 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM021069

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCC(=O)OCCCCCC

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

> <INCHI_KEY>
CMBYOWLFQAFZCP-UHFFFAOYSA-N

> <FORMULA>
C18H36O2

> <MOLECULAR_WEIGHT>
284.4772

> <EXACT_MASS>
284.271530396

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
38.346934129461346

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexyl dodecanoate

> <ALOGPS_LOGP>
7.40

> <JCHEM_LOGP>
6.837238518333333

> <ALOGPS_LOGS>
-6.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.032727874416183

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
86.52429999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.55e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexyl dodecanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Hexyl laurate

> <CAS>
34316-64-8

$$$$