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
   -5.5434   -1.4672   -0.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0582   -1.2667   -0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7379    0.1623   -0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3446    0.3904   -0.1859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8873    1.3280   -1.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7087    1.9772   -1.7580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4744    1.5581   -1.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3690    0.8546   -0.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7965    1.0773   -0.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2205    1.9278   -1.4609 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7129    0.3686    0.0904 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1211    0.5674   -0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7182   -0.7176   -0.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4461   -1.8322    0.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6469    1.0213    1.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1000    0.3885    1.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7755   -2.5063    0.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0187   -1.2263   -1.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9227   -0.7275    0.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7897   -1.4412   -1.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4784   -1.9929    0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2909    0.8184   -0.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1183    2.2947   -1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0366    0.1187    0.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3469    1.3498   -0.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8014   -0.6149   -0.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1787   -0.9870   -1.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8134   -1.4643    1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9404   -2.7069   -0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4388   -2.1356    0.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9591    1.8173    1.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6516    0.2335    2.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6492    1.5225    1.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148    0.7353    1.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4448   -0.5513    1.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9390    1.1265    1.4958 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