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Compound 6
  CheckMol                        TMF02:r0:m0
MF=C22H42CaO4 MW=410.65
 27 24  0  0  0               999 V2000
    0.0000   -0.0000   -0.0000 Ca  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6888   -2.1755   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7006   -0.6621   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4119    0.0946   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0130    0.0946   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3254   -0.6384   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6377    0.1182   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9501   -0.6148   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2625    0.1419   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5749   -0.6030   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8872    0.1537   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1996   -0.5912   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5120    0.1655   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8243   -0.5675   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4997    2.3646   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4878    0.8749   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1755    0.1419   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7765    0.1419   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0653    0.8986   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3540    0.1655   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6427    0.9222   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9314    0.1892   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2202    0.9459   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5089    0.2010   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7976    0.9577   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0863    0.2128   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3751    0.9695   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  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
 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
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 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  2  0  0  0  0
M  CHG  1   1   2
M  CHG  1   4  -1
M  CHG  1  17  -1
M  END

Calcium Undecylenate

₹ 0.00 0.00

Chemical Name - Calcium Undecylenate
Mol Weight - 183.27
Smiles - C=CCCCCCCCCC([O-])=O.C=CCCCCCCCCC([O-])=O.[Ca+2]

Property Name	Property Value
Mol Name	Calcium Undecylenate
Molweight	183.27
Monoisotopic Mass	183.138505
Clogp	1.529
Clogs	-2.828
H Acceptors	2
Total Surface Area	173.4
Relative Psa	0.15755
Polar Surface Area	40.13
Druglikeness	-17.086
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	high
Shape Index	0.92308
Molecular Flexibility	0.57513
Molecular Complexity	0.34657
Fragments	3
Non H Atoms	13
Non Ch Atoms	2
Electronegative Atoms	2
Rotatable Bonds	9
Sp3 Atoms	9
Acidic Oxygens	1
Smiles	C=CCCCCCCCCC([O-])=O.C=CCCCCCCCCC([O-])=O.[Ca+2]
InChIKey
InChI	Ca.C11H19O2.C11H19O2

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Calcium Undecylenate