Chem Trimethylol Propane Tricaprylate

Compound 31
  CheckMol                        TMF02:r0:m0
MF=C30H62O9 MW=566.81
 39 35  0  0  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4949   -0.2491   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4796    0.9135   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0169   -1.6491   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0559   -2.7881   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5779   -4.1880   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6169   -5.3270   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1390   -6.7269   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1780   -7.8659   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7000   -9.2659   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9795   -8.0676   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5084   -7.7947   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5474   -8.9337   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0101   -6.3710   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9948   -5.2083   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4965   -3.7847   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4812   -2.6220   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9829   -1.1983   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9676   -0.0356   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4694    1.3881   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0099   -7.4981   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5150   -7.4863   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7794   -8.7794   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7794   -6.1693   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5387   -4.8524   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8032   -3.5355   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5625   -2.2186   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8269   -0.9017   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5862    0.4152   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8506    1.7322   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9423   -6.3592   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9033   -5.4100   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8914   -3.8914   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5745   -4.6270   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1846   -3.1321   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5745   -3.1321   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3965   -6.0270   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1728   -1.6135   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5626   -1.6135   -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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 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
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 36 39  1  0  0  0  0
M  END

Trimethylol Propane TriCaprylate

₹ 0.00 0.00

Chemical Name - Trimethylol Propane TriCaprylate
Mol Weight - 144.213
Smiles - CCCCCCCC(O)=O.CCCCCCCC(O)=O.CCCCCCCC(O)=O.CCC(CO)(CO)CO

Property Name	Property Value
Mol Name	Trimethylol Propane TriCaprylate
Molweight	144.213
Monoisotopic Mass	144.11503
Clogp	2.4273
Clogs	-2.079
H Acceptors	2
H Donors	1
Total Surface Area	132.42
Relative Psa	0.1974
Polar Surface Area	37.3
Druglikeness	-25.323
Mutagenic	high
Tumorigenic	none
Reproductive Effective	none
Irritant	high
Shape Index	0.9
Molecular Flexibility	0.57635
Molecular Complexity	0.48648
Non H Atoms	10
Non Ch Atoms	2
Electronegative Atoms	2
Rotatable Bonds	6
Sp3 Atoms	8
Acidic Oxygens	1
Smiles	CCCCCCCC(O)=O.CCCCCCCC(O)=O.CCCCCCCC(O)=O.CCC(CO)(CO)CO

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1 - Trimethylol Propane TriCaprylate
2 - Trimethylol Propane TriCaprylate

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Trimethylol Propane TriCaprylate