Monomers

Diethyl fumarate

Identifiers

IUPAC name
diethyl (E)-but-2-enedioate
InchI
InChI=1S/C8H12O4/c1-3-11-7(9)5-6-8(10)12-4-2/h5-6H,3-4H2,1-2H3/b6-5+
InchI Key
IEPRKVQEAMIZSS-AATRIKPKSA-N
SMILES
CCOC(=O)/C=C/C(=O)OCC
Canonical SMILES
CCOC(=O)C=CC(=O)OCC
Isomeric SMILES
CCOC(=O)/C=C/C(=O)OCC
Resources
cid=

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C8H12O4
Heavy Atom Count
12
Molecular Weight
172.18
Exact Molecular Weight
172.0736
Valence Electrons
68
Radical Electrons
0
tPSA
52.6
MolLogP
0.6688
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

 24 23  0  0  0  0  0  0  0  0999 V2000
   -4.4412    0.4713   -0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9272   -0.4926    0.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5109   -0.4152    0.6075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7301   -0.6885   -0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2681   -1.0279   -1.5513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2609   -0.5823   -0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3030   -0.2227    0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7690   -0.1301    0.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3824    0.2099    1.8175 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5471   -0.4092   -0.3488 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9543   -0.3082   -0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3115    1.1118    0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4939    0.7706   -0.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8001    1.3961   -0.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3514    0.0219   -1.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2983   -0.1874    1.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1789   -1.5469    0.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3376   -0.7975   -1.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3057   -0.0077    1.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4231   -0.5912   -1.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3850   -1.0032    0.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3837    1.6736    0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7516    1.5963   -0.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0182    1.1591    0.9419 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  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  6 18  1  0
  7 19  1  0
 11 20  1  0
 11 21  1  0
 12 22  1  0
 12 23  1  0
 12 24  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers