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
   -5.9970   -0.5556   -0.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4903   -0.7486   -0.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9469    0.1811    0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5348    0.0412    0.5043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9548   -0.4083    1.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7438   -0.6725    2.6285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5193   -0.5698    1.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3238   -0.2973    0.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7596   -0.4514    1.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3039   -0.8596    2.0715 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5740   -0.1527   -0.0466 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9626   -0.2454   -0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6301    1.0894   -0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1166    0.9886   -0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3275   -1.2198   -1.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3096    1.6113    0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5044   -1.5329   -0.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2970    0.1823   -1.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3456   -0.1291    0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2621   -1.7953   -0.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0387   -0.5365   -1.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4202   -0.1122    1.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1421   -0.9234    2.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0871    0.0527   -0.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4083   -0.6094    0.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2615    1.8407    0.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2942    1.4148   -1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4988    0.1674    0.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6179    1.9386   -0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5071    0.7102   -1.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6882   -0.9660   -2.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0498   -2.2382   -0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4045   -1.1709   -1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400    2.1110   -0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1686    1.6604   -0.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5264    2.2055    0.9537 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