Compound 32
  CheckMol                        TMF02:r0:m0
MF=C15H26O2 MW=238.37
 17 16  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   -1.4846   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3197   -2.2269   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725   -2.2269   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6275   -1.4728   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5568   -1.4728   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2607   -3.7115   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9354   -2.2151   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8412   -2.2151   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2433   -1.4611   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5512   -2.2034   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2551    0.0471   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8591   -1.4493   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1669   -2.1916   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4748   -1.4375   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4866    0.0707   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7827   -2.1798   -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  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END

2D Structure

Citronellyl Tiglate

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Chemical Name - Citronellyl Tiglate
Mol Weight - 238.369
Smiles - CC(CCC=C(C)C)CCOC(/C(/C)=C/C)=O

Property Name	Property Value
Mol Name	Citronellyl Tiglate
Molweight	238.369
Monoisotopic Mass	238.19328
Clogp	5.097
Clogs	-2.999
H Acceptors	2
Total Surface Area	219.51
Relative Psa	0.10496
Polar Surface Area	26.3
Druglikeness	-5.9208
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	high
Shape Index	0.76471
Molecular Flexibility	0.67802
Molecular Complexity	0.46544
Fragments	1
Non H Atoms	17
Non Ch Atoms	2
Electronegative Atoms	2
Stereo Centers	1
Rotatable Bonds	8
Sp3 Atoms	11
Symmetric Atoms	1
Smiles	CC(CCC=C(C)C)CCOC(/C(/C)=C/C)=O
InChIKey	InChI=1S/C15H26O2/c1-6-14(5)15(16)17-11-10-13(4)9-7-8-12(2)3/h6,8,13H,7,9-11H2,1-5H3
InChI	UCFQYMKLDPWFHZ-UHFFFAOYSA-N

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1 — Citronellyl Tiglate | 2 — Citronellyl Tiglate