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
    6.2403    0.3915    0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8855   -0.2347    0.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0217    0.1058   -0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7904   -0.5314   -0.3763 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6321    0.2272   -0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6987    1.5010   -0.4271 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3503   -0.4277   -0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7395    0.2989   -0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0297   -0.3592    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1404   -1.5984    0.2219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1830    0.4031    0.1685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4613   -0.1286    0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2984    0.2266   -0.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6493   -0.3624   -2.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1663    0.4372    1.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7093   -0.3321   -1.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6096    0.4870    1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9678   -0.1321   -0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1133    1.4195    0.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3562    0.0967    1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0232   -1.3310    0.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8547    1.1960   -0.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3037   -1.5024   -0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6886    1.3669   -0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4587   -1.2434    0.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2711    1.3484   -0.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3522   -0.0930   -0.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5951    0.3967   -2.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2267   -1.2165   -2.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6197   -0.7190   -1.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2179    1.5302    1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2352    0.0799    1.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7278    0.1230    2.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5032    0.3891   -2.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2257   -1.2900   -2.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7753   -0.5228   -1.6381 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