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Compound 21
  CheckMol                        TMF02:r0:m0
MF=C26H50O4 MW=426.68
 30 29  0  0  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118    1.5102   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2742    2.2652   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3214    2.2652   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5602    1.5338   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6310    1.5338   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8462    2.2888   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9406    2.2888   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1322    1.5573   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2501    1.5573   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4182    2.3124   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5597    2.3124   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7041    1.5809   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8693    1.5809   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9901    2.3360   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1789    2.3360   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2761    1.6045   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4885    1.6045   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5621    2.3596   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7981    2.3596   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8099    3.8698   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1077    1.6281   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4173    2.3832   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7268    1.6517   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0364    2.4068   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3460    1.6753   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.6556    2.4304   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.9652    1.6989   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.2748    2.4540   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.5844    1.7225   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END

Di Octyl Sebacate

₹ 0.00 0.00

Chemical Name - Di Octyl Sebacate
Mol Weight - 426.679
Smiles - CCCCCCCCOC(CCCCCCCCC(OCCCCCCCC)=O)=O

Property Name	Property Value
Mol Name	Di Octyl Sebacate
Molweight	426.679
Monoisotopic Mass	426.37091
Clogp	9.181
Clogs	-6.19
H Acceptors	4
Total Surface Area	396.24
Relative Psa	0.11629
Polar Surface Area	52.6
Druglikeness	-30.202
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.93333
Molecular Flexibility	0.58344
Molecular Complexity	0.50791
Non H Atoms	30
Non Ch Atoms	4
Electronegative Atoms	4
Rotatable Bonds	25
Sp3 Atoms	26
Symmetric Atoms	15
Smiles	CCCCCCCCOC(CCCCCCCCC(OCCCCCCCC)=O)=O

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Di Octyl Sebacate