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
   -2.8382   -1.2795    0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9771    0.0897   -0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0586    1.0168    0.3701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6695    0.8025    0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4089   -0.2582   -0.3762 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2856    1.7849    0.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5688    1.7815    0.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    0.7874    0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7182    0.9306    0.1316 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0439   -0.3812   -0.5244 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9379   -1.3257   -1.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5430   -1.2717    1.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8311   -1.7731    0.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1519   -1.8973   -0.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0198    0.4373    0.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8679   -0.0423   -1.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1884    2.6870    1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0915    2.6500    1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2808   -2.0109   -0.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7808   -0.7870   -1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4214   -1.9408   -1.8364 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