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
    4.6143   -0.2745   -0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7189    0.8533   -0.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3484    0.5379   -0.4159 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8516    0.2429    0.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6534    0.2619    1.8047 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4502   -0.0702    0.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3340   -0.0708   -0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7444   -0.3884    0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2372   -0.6643    1.2397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5383   -0.3790   -1.0364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9198   -0.6801   -0.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5827    0.3283   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9619   -1.1052    0.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2665    0.0179    0.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2258   -0.6587   -1.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8662    1.0675   -1.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9775    1.7559   -0.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.3117    1.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0656    0.1631   -1.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0402   -1.7056   -0.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3378   -0.6374   -1.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8447    1.1122    0.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9376   -0.1794    0.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4836    0.7843   -0.4714 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