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
   -4.0371   -0.0455   -0.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5546    0.2911   -0.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9209   -0.3828    0.3132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5162   -0.2788    0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0506    0.4393   -0.3408 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1115   -0.9787    1.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705   -0.9898    1.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4891   -0.3344    1.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6449   -0.5256    1.8262 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.4743    0.1871 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6674    1.0541   -0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6208    0.4542   -1.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3587    0.2296    0.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1530   -1.1671   -0.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1892   -0.0449   -1.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4861    1.3965   -0.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5441   -1.5900    2.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6256   -1.6073    2.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4979    2.0933   -0.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0159    0.3924   -1.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4263    1.1201    0.5089 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