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Compound 46
  CheckMol                        TMF02:r0:m0
MF=C12H22O2 MW=198.30
 14 13  0  0  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0119    1.5171   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3275    2.2756   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2800    2.2756   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6431    1.5289   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5719    1.5289   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8639    2.2875   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1558    1.5408   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4477    2.2993   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7396    1.5527   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0315    2.3112   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3234    1.5645   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6153    2.3231   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9072    1.5764   -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
  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END

Methyl Undecylenate

₹ 0.00 0.00

Chemical Name - Methyl Undecylenate
Mol Weight - 198.305
Smiles - COC(CCCCCCCCC=C)=O

Property Name	Property Value
Mol Name	Methyl Undecylenate
Molweight	198.305
Monoisotopic Mass	198.16198
Clogp	4.0329
Clogs	-2.956
H Acceptors	2
Total Surface Area	188.13
Relative Psa	0.12247
Polar Surface Area	26.3
Druglikeness	-29.97
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	high
Shape Index	0.92857
Molecular Flexibility	0.56191
Molecular Complexity	0.38376
Fragments	1
Non H Atoms	14
Non Ch Atoms	2
Electronegative Atoms	2
Rotatable Bonds	10
Sp3 Atoms	10
Smiles	COC(CCCCCCCCC=C)=O
InChIKey
InChI	C12H22O2

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Methyl Undecylenate