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
   -3.7974    0.8267    0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1214    0.6596   -1.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7420    0.3637   -0.7697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3639   -0.7550   -0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2452   -1.5235    0.3973 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0471   -1.0183    0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0002   -0.2264   -0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4079   -0.4960   -0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8144   -1.4938    0.6244 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3743    0.3602   -0.5189 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7622    0.1583   -0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0621    0.7986    1.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4021    1.7574    0.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4395   -0.0802    0.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1526    1.6137   -1.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5749   -0.1815   -1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3108   -1.8975    0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7060    0.6437   -0.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2883    0.7344   -1.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1249    0.6447    0.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0650   -0.8888   -0.4118 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