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
   -4.7221   -0.2825    0.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2469    0.7439   -0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9302    0.4950   -0.8509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351    0.4408    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0936    0.6263    1.2324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4860    0.1839   -0.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5234    0.1385    0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8856   -0.1124   -0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1298   -0.2957   -1.2546 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9183   -0.1530    0.8643 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2645   -0.4003    0.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7221    0.6642   -0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8394   -0.1713    0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5211   -1.2887    0.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2683   -0.1623    1.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3644    1.7743   -0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8977    0.6965   -1.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2707    0.0250   -1.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3295    0.2946    1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3550   -1.3977   -0.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9139   -0.3636    1.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6396    0.2470   -1.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0407    1.5558   -0.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7529    1.0152   -0.3093 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