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
    4.5034   -0.6796    0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8013    0.5531    0.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138    0.5042    0.6950 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9066    0.3858   -0.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441    0.3211   -1.5315 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4740    0.3373   -0.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3463    0.4102    0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7851    0.3635   -0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1974    0.2563   -1.2344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7243    0.4318    0.9444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1340    0.3838    0.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3963   -0.9432   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4586   -0.8060    1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8402   -1.5579    0.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6758   -0.5993   -0.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2873    1.4404    0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9256    0.6585    2.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0893    0.2444   -1.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0557    0.5036    1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6855    0.4072    1.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4550    1.2258    0.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4919   -1.5659   -0.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7914   -0.7533   -1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1684   -1.5218    0.5675 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