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
   -3.9958    0.1667    0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2029   -1.0169   -0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8012   -0.7028   -0.2445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1041   -0.3409    0.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575   -0.3061    1.9682 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3145   -0.0118    0.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0524   -0.0298   -0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4565    0.3117   -0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9436    0.6198    1.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3071    0.3181   -1.2084 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6916    0.6630   -1.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6983    0.5654   -0.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2687    0.9799    0.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5251   -0.0785    1.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2588   -1.8191    0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5578   -1.4033   -1.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7527    0.2603    1.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6321   -0.2942   -1.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1621    0.5091   -2.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1009   -0.0839   -0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7566    1.6932   -0.7045 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