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
    4.5763   -0.4350   -0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8177   -0.5924    0.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4635   -0.2902    0.7130 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0565    0.9316    0.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9669    1.7971    0.0392 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6756    1.2623   -0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2953    0.3942    0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7005    0.7462   -0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0253    1.8647   -0.5818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7003   -0.1919    0.0605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0678    0.0853   -0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8467   -1.1648    0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0379    0.5689   -0.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3711   -1.2182   -0.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8757   -0.6592   -1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8684   -1.6430    1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2524    0.0695    1.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4159    2.2485   -0.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0346   -0.5836    0.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4342    0.9385    0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2601    0.3839   -1.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5290   -1.5633    1.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9382   -1.0076    0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5458   -1.9416   -0.6074 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