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
    4.7143    0.0318    0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8047   -1.0231   -0.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4411   -0.7643   -0.2787 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -0.6747    1.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7823   -0.8325    1.9464 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5487   -0.4070    1.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3266   -0.2392    0.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7403    0.0291    0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1823    0.1113    1.7431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.2021   -0.4696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0024    0.4601   -0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8438    0.6217   -1.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1290   -0.2808    1.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5882    0.1243   -0.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2242    1.0182    0.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1278   -2.0126   -0.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9258   -1.0241   -1.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2037   -0.3430    2.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0150   -0.3026   -0.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1280    1.3293    0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4037   -0.4245    0.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7597    1.6355   -1.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9092    0.4003   -1.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5250   -0.1451   -2.1500 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