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
    5.6256    1.7004   -0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1504    1.4552   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8393    0.0049    0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4410   -0.1624    0.3370 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7664   -0.4505    1.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4546   -0.5486    2.5520 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3229   -0.6330    1.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4476   -0.5404    0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8781   -0.7368    0.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3601   -0.9889    1.7525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7583   -0.6557   -0.4254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1309   -0.8327   -0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8728    0.4329   -0.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5306    1.5747    0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6567   -1.9344   -1.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5038   -0.9384   -0.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8434    2.4020   -0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9306    2.1713    0.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1644    0.7403   -0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6721    2.1230    0.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6698    1.6413   -1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2600   -0.1242    1.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1260   -0.8539    2.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0665   -0.3214   -0.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3962   -1.0520    0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6546    0.7289   -1.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9706    0.2426   -0.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9323    1.4397    1.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4314    1.7138    0.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0313    2.4813   -0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3375   -2.9407   -0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7641   -1.9051   -1.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3848   -1.7041   -2.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9705   -0.3897   -1.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7816   -1.6416   -1.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3340   -1.4976   -0.1473 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