Mrv1572004191602452D          

 30 29  0  0  0  0            999 V2000
    8.0586   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4914   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6309   -6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9190   -3.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7730   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7769   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9164   -5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6335   -3.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0624   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9177   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6322   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2033   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3467   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4888   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0612   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3480   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7743   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7756   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6309   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9190   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9164   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6335   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0599   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4901   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0599   -3.7638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4901   -5.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3454   -5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2046   -4.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 23  7  1  0  0  0  0
 23 17  1  0  0  0  0
 23 21  1  0  0  0  0
 24  8  1  0  0  0  0
 24 18  1  0  0  0  0
 24 22  1  0  0  0  0
 25 19  1  0  0  0  0
 26 20  1  0  0  0  0
 27 25  2  0  0  0  0
 28 26  2  0  0  0  0
 29 21  1  0  0  0  0
 29 25  1  0  0  0  0
 30 22  1  0  0  0  0
 30 26  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009653

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCC(CC)COC(=O)CCCCCCCCC(=O)OCC(CC)CCCC

> <INCHI_IDENTIFIER>
InChI=1S/C26H50O4/c1-5-9-17-23(7-3)21-29-25(27)19-15-13-11-12-14-16-20-26(28)30-22-24(8-4)18-10-6-2/h23-24H,5-22H2,1-4H3

> <INCHI_KEY>
VJHINFRRDQUWOJ-UHFFFAOYSA-N

> <FORMULA>
C26H50O4

> <MOLECULAR_WEIGHT>
426.682

> <EXACT_MASS>
426.37091009

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
55.09173689724834

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,10-bis(2-ethylhexyl) decanedioate

> <ALOGPS_LOGP>
8.31

> <JCHEM_LOGP>
8.605872806666666

> <ALOGPS_LOGS>
-7.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.732305249979647

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
124.97759999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.76e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dioctyl sebacate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Decanedioic acid, bis(2-ethylhexyl) ester

> <CAS>
122-62-3

> <SYNONYMS>
1,10-bis(2-ethylhexyl) decanedioate; Bis(2-ethylhexyl) decanedioate

$$$$