Chem Dibutyl Maleate Molychem

Compound 335
  CheckMol                        TMF02:r0:m0
MF=C12H20O4 MW=228.29
 16 15  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    1.5153   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2786    2.2730   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3259    2.2730   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5689    1.5272   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400    1.5272   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8593    2.2848   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6518    0.0355   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1497    1.5390   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3614   -0.7103   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9659   -0.6985   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4401    2.2967   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9777   -2.1901   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2918   -2.9359   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3036   -4.4276   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6177   -5.1616   -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  2  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
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END

Dibutyl Maleate

₹ 0.00 0.00

Chemical Name - Dibutyl Maleate
Mol Weight - 228.287
Smiles - CCCCOC(/C=CC(OCCCC)=O)=O

Property Name	Property Value
Mol Name	Dibutyl Maleate
Molweight	228.287
Monoisotopic Mass	228.13616
Clogp	2.5672
Clogs	-2.182
H Acceptors	4
Total Surface Area	202.58
Relative Psa	0.22747
Polar Surface Area	52.6
Druglikeness	-11.604
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	high
Shape Index	0.875
Molecular Flexibility	0.51725
Molecular Complexity	0.42796
Fragments	1
Non H Atoms	16
Non Ch Atoms	4
Electronegative Atoms	4
Rotatable Bonds	10
Sp3 Atoms	10
Symmetric Atoms	8
Smiles	CCCCOC(/C=CC(OCCCC)=O)=O
InChIKey	InChI=1S/C12H20O4/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2/h7-8H,3-6,9-10H2,1-2H3
InChI	JBSLOWBPDRZSMB-UHFFFAOYSA-N

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Dibutyl Maleate