Compound 13
  CheckMol                        TMF02:r0:m0
MF=C9H16O2 MW=156.22
 11 10  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    1.5112   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3223    2.2668   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2751    2.2668   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6328    1.5230   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619    1.5230   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9433    2.2786   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8488    2.2786   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2538    1.5348   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1357    1.5348   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4226    2.2904   -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  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END

2D Structure

Allyl Caproate

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Chemical Name - Allyl Caproate
Mol Weight - 156.224
Smiles - CCCCCC(OCC=C)=O

Property Name	Property Value
Mol Name	Allyl Caproate
Molweight	156.224
Monoisotopic Mass	156.11503
Clogp	2.6216
Clogs	-2.176
H Acceptors	2
Total Surface Area	146.85
Relative Psa	0.15689
Polar Surface Area	26.3
Druglikeness	-25.391
Mutagenic	high
Tumorigenic	high
Reproductive Effective	none
Irritant	high
Shape Index	0.90909
Molecular Flexibility	0.63864
Molecular Complexity	0.46052
Fragments	1
Non H Atoms	11
Non Ch Atoms	2
Electronegative Atoms	2
Rotatable Bonds	7
Sp3 Atoms	7
Smiles	CCCCCC(OCC=C)=O
InChIKey	InChI=1S/C9H16O2/c1-3-5-6-7-9(10)11-8-4-2/h4H,2-3,5-8H2,1H3
InChI	RCSBILYQLVXLJG-UHFFFAOYSA-N

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1 — Allyl Caproate | 2 — Allyl Caproate