Mrv1572004251605582D          

 28 27  0  0  0  0            999 V2000
   -6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4828    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7684    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0539    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3394    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5211    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6249    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0921    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9105    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3776    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6237    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9092    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1960    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6632    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3381    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1947    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4815    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0526    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0526    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4802    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7671    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7658    2.8579    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  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
 14 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25 23  2  0  0  0  0
 26 24  2  0  0  0  0
 27 21  1  0  0  0  0
 27 23  1  0  0  0  0
 28 22  1  0  0  0  0
 28 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009309

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C24H46O4/c1-3-5-7-9-11-12-14-18-22-28-24(26)20-16-15-19-23(25)27-21-17-13-10-8-6-4-2/h3-22H2,1-2H3

> <INCHI_KEY>
NWSGBTCJMJADLE-UHFFFAOYSA-N

> <FORMULA>
C24H46O4

> <MOLECULAR_WEIGHT>
398.628

> <EXACT_MASS>
398.339609961

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
52.10177416236546

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-decyl 6-octyl hexanedioate

> <ALOGPS_LOGP>
8.12

> <JCHEM_LOGP>
7.875927153999999

> <ALOGPS_LOGS>
-6.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.731700042394165

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
116.03439999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.73e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octyl decyl adipate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Octyl decyl adipate

> <CAS>
110-29-2

$$$$