Compound 93
  CheckMol                        TMF02:r0:m0
MF=C16H22O4 MW=278.35
 20 20  0  1  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070    0.7536   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6140    0.0235   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3188    2.2608   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6258   -1.4601   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6258    3.0144   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0353    3.0144   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9328   -2.2019   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9328    2.2843   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6376    4.5215   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0471    4.5215   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.2398   -1.4483   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9446   -3.6855   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9446    0.8007   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2398    3.0379   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3541    5.2751   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.5468    2.3079   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8538    3.0615   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8656    4.5686   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1608    2.3314   -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 02  0  1  0  0
  4  7 01  0  1  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10 01  0  1  0  0
  7 11 02  0  1  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16 02  0  1  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 11 16 01  0  1  0  0
M  END

2D Structure

Diisobutyl Phthalate

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Chemical Name - Diisobutyl Phthalate
Mol Weight - 278.347
Smiles - CC(C)COC(c(cccc1)c1C(OCC(C)C)=O)=O

Property Name	Property Value
Mol Name	Diisobutyl Phthalate
Molweight	278.347
Monoisotopic Mass	278.15181
Clogp	3.6436
Clogs	-3.358
H Acceptors	4
Total Surface Area	230.32
Relative Psa	0.20007
Polar Surface Area	52.6
Druglikeness	-1.4587
Mutagenic	high
Tumorigenic	low
Reproductive Effective	high
Irritant	high
Shape Index	0.6
Molecular Flexibility	0.55603
Molecular Complexity	0.70997
Fragments	1
Non H Atoms	20
Non Ch Atoms	4
Electronegative Atoms	4
Rotatable Bonds	8
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	10
Symmetric Atoms	11
Smiles	CC(C)COC(c(cccc1)c1C(OCC(C)C)=O)=O
InChIKey	InChI=1S/C16H22O4/c1-11(2)9-19-15(17)13-7-5-6-8-14(13)16(18)20-10-12(3)4/h5-8,11-12H,9-10H2,1-4H3
InChI	MGWAVDBGNNKXQV-UHFFFAOYSA-N

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