Monomers

Diisobutyl fumarate

Identifiers

IUPAC name
bis(2-methylpropyl) (E)-but-2-enedioate
InchI
InChI=1S/C12H20O4/c1-9(2)7-15-11(13)5-6-12(14)16-8-10(3)4/h5-6,9-10H,7-8H2,1-4H3/b6-5+
InchI Key
RSRICHZMFPHXLE-AATRIKPKSA-N
SMILES
CC(COC(=O)/C=C/C(=O)OCC(C)C)C
Canonical SMILES
CC(C)COC(=O)C=CC(=O)OCC(C)C
Isomeric SMILES
CC(C)COC(=O)/C=C/C(=O)OCC(C)C
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
1.941
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
   -6.0918   -0.5574    0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6565   -0.1033    0.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7465   -1.0943   -0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4130   -0.6952   -0.3999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6246   -0.4580    0.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1311   -0.6086    1.8295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2375   -0.0428    0.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2690    0.1077   -0.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6770    0.5292   -0.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1516    0.6702   -1.9873 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4718    0.7683    0.2443 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8233    1.1711    0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6363    0.1128   -0.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5068   -1.1974    0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1233    0.4594   -0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5816    1.2131   -0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2634   -1.3946   -0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4586   -0.8213    1.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7788    0.2635   -0.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2963    0.1021    1.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9111   -2.0965    0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0691   -1.2132   -1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3592    0.1368    1.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298   -0.0725   -1.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2061    1.2985    1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9618    2.1129   -0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3010   -0.0291   -1.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9349   -1.1259    1.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4538   -1.5211    0.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0297   -1.9967   -0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5587    0.0995    0.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5855   -0.1226   -1.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2817    1.5454   -0.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4319    1.2417   -1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6467    2.0883    0.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6634    1.2298   -1.0840 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
 13 15  1  0
  2 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  7 23  1  0
  8 24  1  0
 12 25  1  0
 12 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