Chem Linalyl Acetate Karoma

Compound 28
  CheckMol                        TMF02:r0:m0
MF=C12H20O2 MW=196.29
 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   -1.4844   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3195   -2.2266   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2723   -2.2266   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6271   -1.4726   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6389    0.0353   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9348   -2.2148   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6389   -2.9570   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3548    0.7893   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2425   -1.4608   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5502   -2.2030   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8578   -1.4490   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8696    0.0589   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1655   -2.1912   -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
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 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

Linalyl Acetate

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Chemical Name - Linalyl Acetate
Mol Weight - 196.289
Smiles - CC(CCC=C(C)C)(C=C)OC(C)=O

Property Name	Property Value
Mol Name	Linalyl Acetate
Molweight	196.289
Monoisotopic Mass	196.14633
Clogp	3.7157
Clogs	-2.559
H Acceptors	2
Total Surface Area	177.47
Relative Psa	0.12982
Polar Surface Area	26.3
Druglikeness	-9.7356
Mutagenic	none
Tumorigenic	high
Reproductive Effective	none
Irritant	high
Shape Index	0.64286
Molecular Flexibility	0.76436
Molecular Complexity	0.56687
Fragments	1
Non H Atoms	14
Non Ch Atoms	2
Electronegative Atoms	2
Stereo Centers	1
Rotatable Bonds	6
Sp3 Atoms	8
Symmetric Atoms	1
Smiles	CC(CCC=C(C)C)(C=C)OC(C)=O
InChIKey	InChI=1S/C12H20O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6,8H,1,7,9H2,2-5H3
InChI	UWKAYLJWKGQEPM-UHFFFAOYSA-N

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Linalyl Acetate