Mrv1572004251606362D          

 39 38  0  0  0  0            999 V2000
   16.0283    0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283   -8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427   -5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158   -0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408   -7.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427   -4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7908   -0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658   -7.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4783   -6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5533   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   -6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408   -5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533   -5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8408   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0158   -4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0783   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7783   -5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283   -3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908   -5.9368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658   -3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908   -4.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138   -2.5559    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
 11  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
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 19 16  1  0  0  0  0
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 22 19  1  0  0  0  0
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 24 21  1  0  0  0  0
 25 22  1  0  0  0  0
 26 23  1  0  0  0  0
 30 24  1  0  0  0  0
 31 25  1  0  0  0  0
 32 26  1  0  0  0  0
 33  8  1  0  0  0  0
 33 27  1  0  0  0  0
 33 28  1  0  0  0  0
 33 29  1  0  0  0  0
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 36 32  2  0  0  0  0
 37 27  1  0  0  0  0
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 38 28  1  0  0  0  0
 38 31  1  0  0  0  0
 39 29  1  0  0  0  0
 39 32  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009748

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCC(=O)OCC(CC)(COC(=O)CCCCCCCC)COC(=O)CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C33H62O6/c1-5-9-12-15-18-21-24-30(34)37-27-33(8-4,28-38-31(35)25-22-19-16-13-10-6-2)29-39-32(36)26-23-20-17-14-11-7-3/h5-29H2,1-4H3

> <INCHI_KEY>
KDMAJIXYCNOVJB-UHFFFAOYSA-N

> <FORMULA>
C33H62O6

> <MOLECULAR_WEIGHT>
554.853

> <EXACT_MASS>
554.454639716

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
71.0282167281755

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2-bis[(nonanoyloxy)methyl]butyl nonanoate

> <ALOGPS_LOGP>
8.47

> <JCHEM_LOGP>
10.413973051

> <ALOGPS_LOGS>
-7.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.557169960339255

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
158.70720000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.84e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2-bis[(nonanoyloxy)methyl]butyl nonanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Nonanoic acid, 2-ethyl-2-[[(1-oxononyl)oxy]methyl]-1,3-propanediyl ester

> <CAS>
126-57-8

$$$$