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
    3.9483    0.3340    0.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0134   -0.6821    1.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6760   -0.5064    0.7235 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2761   -0.5421   -0.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1950   -0.7401   -1.4549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1141   -0.3598   -1.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0531   -0.1541   -0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4380    0.0257   -0.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7444   -0.0166   -1.7478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4603    0.2432    0.3806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8177    0.4189   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1312    0.2265   -0.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5918    1.3598    0.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294    0.2135    1.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0838   -0.5973    2.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4067   -1.6920    0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3637   -0.3969   -2.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8215   -0.1136    0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4554   -0.2656    0.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1387    1.4765    0.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8448    0.2041   -1.1134 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