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Compound 133
  CheckMol                        TMF02:r0:m0
MF=C20H40O MW=296.54
 21 20  0  0  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7604    1.3188   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0792    2.0792   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5347    2.0792   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5208    0.0238   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3980    1.3426   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8297    1.3426   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1247    2.1030   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4198    1.3663   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7148    2.1267   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4079   -0.1307   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0099    1.3901   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3049    2.1505   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6000    1.4139   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8950    2.1742   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5881   -0.0832   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1901    1.4376   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4851    2.1980   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7801    1.4614   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0752    2.2218   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7683   -0.0356   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  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
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 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
 19 21  1  0  0  0  0
M  END

Isophytol

₹ 0.00 0.00

Chemical Name - Isophytol
Mol Weight - 296.537
Smiles - CC(C)CCCC(C)CCCC(C)CCCC(C)(C=C)O

Property Name	Property Value
Mol Name	Isophytol
Molweight	296.537
Monoisotopic Mass	296.307915
Clogp	7.167
Clogs	-4.893
H Acceptors	1
H Donors	1
Total Surface Area	277.44
Relative Psa	0.047217
Polar Surface Area	20.23
Druglikeness	-7.7232
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	low
Shape Index	0.7619
Molecular Flexibility	0.72133
Molecular Complexity	0.4995
Fragments	1
Non H Atoms	21
Non Ch Atoms	1
Electronegative Atoms	1
Stereo Centers	3
Rotatable Bonds	13
Sp3 Atoms	19
Symmetric Atoms	1
Smiles	CC(C)CCCC(C)CCCC(C)CCCC(C)(C=C)O
InChIKey	InChI=1S/C20H40O/c1-7-20(6,21)16-10-15-19(5)14-9-13-18(4)12-8-11-17(2)3/h7,17-19,21H,1,8-16H2,2-6H3
InChI	KEVYVLWNCKMXJX-UHFFFAOYSA-N

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Isophytol