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
    4.1077    0.3990   -0.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6402    0.6901   -0.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9134   -0.3089    0.1142 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4949   -0.3346    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0102    0.5948   -0.5653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2349   -1.3499    0.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5121   -1.5395    0.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -0.7735    0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8123   -1.1442    0.5803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4883    0.3345   -0.4350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5691    1.0701   -0.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7471    1.2676   -0.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3543   -0.4933   -0.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2226    0.0612    0.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4099    0.6085   -1.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318    1.7054   -0.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3880   -2.1086    1.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8606   -2.4122    1.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7731    0.6492   -1.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4946    0.9458   -0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3536    2.1386   -1.0655 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