Monomers

DI-Sec-butyl fumarate

Identifiers

IUPAC name
dibutan-2-yl (E)-but-2-enedioate
InchI
InChI=1S/C12H20O4/c1-5-9(3)15-11(13)7-8-12(14)16-10(4)6-2/h7-10H,5-6H2,1-4H3/b8-7+
InchI Key
MWJNGKOBSUBRNM-BQYQJAHWSA-N
SMILES
CCC(OC(=O)/C=C/C(=O)OC(CC)C)C
Canonical SMILES
CCC(C)OC(=O)C=CC(=O)OC(C)CC
Isomeric SMILES
CCC(C)OC(=O)/C=C/C(=O)OC(C)CC
Resources

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C12H20O4
Heavy Atom Count
16
Molecular Weight
228.288
Exact Molecular Weight
228.1362
Valence Electrons
92
Radical Electrons
0
tPSA
52.6
MolLogP
2.226
H Bond Acceptors
4
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
0
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
0

MOL File


     RDKit          3D

 36 35  0  0  0  0  0  0  0  0999 V2000
   -4.0524   -1.8956   -0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5705   -0.5728   -0.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0825    0.5912   -0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6688    0.6444   -0.1324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9831    1.6895   -0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6815    2.6043   -1.2414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5337    1.7511   -0.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2452    0.8220   -0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6852    0.9593   -0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1538    1.9657   -0.9971 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5874    0.0332    0.0861 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9872    0.2083   -0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6921    0.1606    1.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4286   -1.1888    1.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5566   -0.9099   -0.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5978    0.6212    1.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9059   -1.9550    0.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7582   -2.7262   -0.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0838   -2.1628   -0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6785   -0.6255   -0.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2736   -0.4120   -1.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4567    1.5168   -0.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0854    2.5951   -1.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2104   -0.0495    0.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1562    1.1592   -0.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7762    0.2891    1.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3910    0.9937    1.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1938   -1.1030    2.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5478   -1.7021    1.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   -1.8821    1.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6511   -0.7797   -0.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1433   -0.8570   -1.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3329   -1.8733   -0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0537   -0.0219    2.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4713    1.6704    1.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6840    0.4420    1.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
  3 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  7 23  1  0
  8 24  1  0
 12 25  1  0
 13 26  1  0
 13 27  1  0
 14 28  1  0
 14 29  1  0
 14 30  1  0
 15 31  1  0
 15 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 16 36  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers