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
    3.9339    0.0551    0.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1337    0.7468   -0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7557    0.4933   -0.2891 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2034   -0.7799   -0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0180   -1.7205   -0.5430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2450   -1.0139   -0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0534    0.0115   -0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4889   -0.2113   -0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9628   -1.3939   -0.1081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3701    0.8470    0.1604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7582    0.5498    0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0458   -1.0232    0.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9640    0.4877    0.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5596    0.2802    1.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5692    0.5149   -1.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2700    1.8442   -0.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5917   -2.0143   -0.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6764    1.0094   -0.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8445   -0.4555    0.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2113    0.4638   -0.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2507    1.3090    0.8693 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