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
    4.6276   -0.1687   -0.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8057    0.8444   -0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266    0.5841   -0.0846 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8693   -0.6130    0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6760   -1.4372    0.8732 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4324   -0.8528    0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3702    0.0494   -0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8099   -0.2173   -0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2804   -1.2918    0.1743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6842    0.7083   -0.7936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0734    0.4079   -0.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5332    0.1905    0.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1141   -0.3136   -1.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6072    0.3067   -0.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6986   -1.1331   -0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2082    0.9229    0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9696    1.8237   -0.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0483   -1.7876    0.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0213    0.9767   -0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1624   -0.5494   -1.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6505    1.1587   -1.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5711    0.5927    0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4906   -0.8974    0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8790    0.6956    1.3288 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