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
    4.8371    0.7863   -1.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8112   -0.3119   -0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7522   -0.2738    1.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333   -0.3198    0.6498 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6203    0.4972   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0942    1.5647   -0.4904 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1960    0.2078   -0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -0.8970    0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7804   -1.1333   -0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2682   -2.2122    0.2753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5118   -0.2130   -0.8995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8698   -0.4365   -1.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7088   -0.5347    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1793   -0.7761   -0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6856    0.7554    0.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1631   -0.2394    0.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1633    0.5995   -1.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8630    0.8390   -1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7496    1.7909   -0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8249   -1.3069   -0.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9978    0.5976    1.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9090   -1.1547    1.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3989    0.9040   -0.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2287   -1.6274    0.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2567    0.3985   -1.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9058   -1.3806   -1.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3324   -1.3204    0.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8099   -0.3693    0.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4141   -1.8461   -0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4078   -0.2155   -1.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1965    1.5597    0.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3272    0.5731    1.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6715    1.0459    1.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0505   -0.6200    1.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9098   -0.8691    0.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4782    0.8241    0.8080 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