Compound 12
  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
   -0.0118   -1.4814   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3168   -2.2221   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2698   -2.2221   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6218   -1.4696   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9268   -2.2103   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2319   -1.4579   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5369   -2.1986   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2436    0.0470   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8419   -1.4461   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1470   -2.1868   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4520   -1.4344   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4637    0.0705   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7570   -2.1750   -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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  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
M  END

2D Structure

Citronellyl Acetate

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Chemical Name - Citronellyl Acetate
Mol Weight - 198.305
Smiles - CC(CCC=C(C)C)CCOC(C)=O

Property Name	Property Value
Mol Name	Citronellyl Acetate
Molweight	198.305
Monoisotopic Mass	198.16198
Clogp	3.834
Clogs	-2.563
H Acceptors	2
Total Surface Area	182.54
Relative Psa	0.12622
Polar Surface Area	26.3
Druglikeness	-4.2903
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	high
Shape Index	0.78571
Molecular Flexibility	0.69829
Molecular Complexity	0.45134
Fragments	1
Non H Atoms	14
Non Ch Atoms	2
Electronegative Atoms	2
Stereo Centers	1
Rotatable Bonds	7
Sp3 Atoms	10
Symmetric Atoms	1
Smiles	CC(CCC=C(C)C)CCOC(C)=O
InChIKey	InChI=1S/C12H22O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,11H,5,7-9H2,1-4H3
InChI	JOZKFWLRHCDGJA-UHFFFAOYSA-N

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