Compound 272
  CheckMol                        TMF02:r0:m0
MF=C10H18O4 MW=202.25
 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    1.5057   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2704    2.2585   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3174    2.2585   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5526    1.5174   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6231    1.5174   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8347    2.2702   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9288    2.2702   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2345    1.5292   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5402    2.2820   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5520    3.7877   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8459    1.5409   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1516    2.2938   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4572    1.5527   -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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END

2D Structure

Diethyl Adipate

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Chemical Name - Diethyl Adipate
Mol Weight - 202.249
Smiles - CCOC(CCCCC(OCC)=O)=O

Property Name	Property Value
Mol Name	Diethyl Adipate
Molweight	202.249
Monoisotopic Mass	202.12051
Clogp	1.9106
Clogs	-1.87
H Acceptors	4
Total Surface Area	176.08
Relative Psa	0.2617
Polar Surface Area	52.6
Druglikeness	-26.841
Mutagenic	high
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Shape Index	0.85714
Molecular Flexibility	0.62169
Molecular Complexity	0.43984
Fragments	1
Non H Atoms	14
Non Ch Atoms	4
Electronegative Atoms	4
Rotatable Bonds	9
Sp3 Atoms	10
Symmetric Atoms	7
Smiles	CCOC(CCCCC(OCC)=O)=O
InChIKey	InChI=1S/C10H18O4/c1-3-13-9(11)7-5-6-8-10(12)14-4-2/h3-8H2,1-2H3
InChI	VIZORQUEIQEFRT-UHFFFAOYSA-N

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1 — Diethyl Adipate | 2 — Diethyl Adipate