Mrv1572004221603402D          

 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
   27.3493   -4.5888    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
   26.6348   -5.0013    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
   25.9203   -4.5888    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
   18.0612   -5.0013    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
   18.7756   -4.5888    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
   25.2059   -5.0013    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
   23.7769   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3454   -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
   13.7743   -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
   14.4888   -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
   15.9177   -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
   15.9177   -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
   10.9164   -5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4914   -4.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0599   -4.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3480   -5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2033   -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
  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
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21  9  1  0  0  0  0
 22 10  1  0  0  0  0
 23 21  2  0  0  0  0
 24 22  2  0  0  0  0
 25 11  1  0  0  0  0
 25 13  1  0  0  0  0
 26 12  1  0  0  0  0
 26 14  1  0  0  0  0
 27 15  1  0  0  0  0
 27 17  1  0  0  0  0
 28 16  1  0  0  0  0
 28 18  1  0  0  0  0
 29 19  1  0  0  0  0
 29 21  1  0  0  0  0
 30 20  1  0  0  0  0
 30 22  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM010146

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCOCCOCCOC(=O)CCCCC(=O)OCCOCCOCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C22H42O8/c1-3-5-11-25-13-15-27-17-19-29-21(23)9-7-8-10-22(24)30-20-18-28-16-14-26-12-6-4-2/h3-20H2,1-2H3

> <INCHI_KEY>
SCABKEBYDRTODC-UHFFFAOYSA-N

> <FORMULA>
C22H42O8

> <MOLECULAR_WEIGHT>
434.57

> <EXACT_MASS>
434.287968312

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
52.43320740360396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,6-bis[2-(2-butoxyethoxy)ethyl] hexanedioate

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
3.2423384706666667

> <ALOGPS_LOGS>
-5.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.544415264551708

> <JCHEM_POLAR_SURFACE_AREA>
89.52000000000002

> <JCHEM_REFRACTIVITY>
114.19839999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.69e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,6-bis[2-(2-butoxyethoxy)ethyl] hexanedioate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Bis(2-(2-butoxyethoxy)ethyl) adipate

> <CAS>
141-17-3

> <SYNONYMS>
1,6-bis[2-(2-butoxyethoxy)ethyl] hexanedioate; Bis(2-2butoxyethoxy)ethyl)adipate; Bis[2-(2-butoxyethoxy)ethyl] hexandioate

$$$$