Compound 62
  CheckMol                        TMF02:r0:m0
MF=C8H17NaO2 MW=168.21
 11  9  0  0  0               999 V2000
    0.0000   -0.0000   -0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0063   -1.0390   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5186   -1.0272   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7747   -2.3142   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7747    0.2834   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5304   -3.6012   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5304    1.5940   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7865   -4.8882   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7865    2.9046   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5540    4.2152   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8219    5.5258   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  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  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END

2D Structure

Sodium 2-Ethyl Hexanoate

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Chemical Name - Sodium 2-Ethyl Hexanoate
Mol Weight - 144.213
Smiles - CCCCCC(OCC)=O.[Na]

Property Name	Property Value
Mol Name	Sodium 2-Ethyl Hexanoate
Molweight	144.213
Monoisotopic Mass	144.11503
Clogp	2.3527
Clogs	-1.967
H Acceptors	2
Total Surface Area	134.57
Relative Psa	0.17121
Polar Surface Area	26.3
Druglikeness	-29.66
Mutagenic	none
Tumorigenic	high
Reproductive Effective	none
Irritant	high
Shape Index	0.9
Molecular Flexibility	0.61534
Molecular Complexity	0.54931
Fragments	2
Non H Atoms	10
Non Ch Atoms	2
Electronegative Atoms	2
Rotatable Bonds	6
Sp3 Atoms	8
Smiles	CCCCCC(OCC)=O.[Na]
InChIKey	InChI=1S/C8H16O2.Na.H/c1-3-5-6-7-8(9)10-4-2;;/h3-7H2,1-2H3;;
InChI	OINVZRRQEVTELP-UHFFFAOYSA-N

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1 — Sodium 2-Ethyl Hexanoate | 2 — Sodium 2-Ethyl Hexanoate