Monomers

Fumaric acid 1-ethyl 4-methyl ester

Identifiers

IUPAC name
4-O-ethyl 1-O-methyl (E)-but-2-enedioate
InchI
InChI=1S/C7H10O4/c1-3-11-7(9)5-4-6(8)10-2/h4-5H,3H2,1-2H3/b5-4+
InchI Key
JDOZUYVDIAKODH-SNAWJCMRSA-N
SMILES
CCOC(=O)/C=C/C(=O)OC
Canonical SMILES
CCOC(=O)C=CC(=O)OC
Isomeric SMILES
CCOC(=O)/C=C/C(=O)OC
Resources
cid=

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C7H10O4
Heavy Atom Count
11
Molecular Weight
158.153
Exact Molecular Weight
158.0579
Valence Electrons
62
Radical Electrons
0
tPSA
52.6
MolLogP
0.2787
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

 21 20  0  0  0  0  0  0  0  0999 V2000
    4.3125    0.9851    0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3422   -0.1317   -0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009    0.2730    0.0884 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9693   -0.6312   -0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2989   -1.8061   -0.4414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4301   -0.2786    0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4100   -1.1403   -0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8165   -0.7741    0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7509   -1.5904   -0.0930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1843    0.5255    0.4546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5530    0.8517    0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5264    1.5851   -0.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2907    0.5031    0.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0022    1.6556    0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5286   -0.9567    0.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253   -0.5116   -1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6768    0.7281    0.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1808   -2.1368   -0.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1467    0.6680   -0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0260    0.2562    1.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6218    1.9259    0.8860 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
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  6 17  1  0
  7 18  1  0
 11 19  1  0
 11 20  1  0
 11 21  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers