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
    4.5705    0.5705    0.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3092    0.0401   -0.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9714    0.2393   -0.8453 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8779   -0.2827   -0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1076   -0.9823    0.8452 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5115   -0.0416   -0.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4952   -0.5784    0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8746   -0.3696   -0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0925    0.3268   -1.3726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9228   -0.9168    0.3522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2840   -0.7365   -0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6227    0.7241    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6727    0.6565    1.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0818    1.5881    0.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1084   -0.1064    1.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9327    0.6533   -1.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6100   -1.0317   -0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3702    0.5543   -1.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3010   -1.1773    0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8888   -1.2922    0.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5099   -1.1757   -1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2491    0.9641   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7302    1.3602   -0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1533    1.0140    0.9345 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