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
    4.5716   -1.2274   -1.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7744    0.1212   -1.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1078    0.2638    0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7319    0.0823    0.2611 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7816    1.0396    0.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    2.1680    0.9225 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3566    0.8003    0.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4753    1.7667    0.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9134    1.5718    0.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7236    2.4750    1.0979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4047    0.3376    0.4236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8001    0.0843    0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2394   -0.2308   -1.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7382   -0.4836   -0.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1495   -1.0260    1.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8169   -0.6167    1.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3719   -1.3433   -2.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7878   -2.0256   -0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6089   -1.3505   -2.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4490    0.9162   -1.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8662    0.2662   -0.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2964    1.3205    0.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0305   -0.1497    0.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1159    2.7638    1.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3361    1.0300    0.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6830   -1.1254   -1.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0347    0.5878   -1.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9301   -1.3867   -1.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0894   -0.6706    0.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2582    0.3914   -1.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0196   -0.7153    1.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3946   -1.9366    0.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2761   -1.2698    1.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4949   -1.6806    1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4858   -0.2647    2.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8992   -0.4835    1.1415 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