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
   -2.9732    1.3358   -2.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6544    0.8541   -2.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8432    0.3066   -1.6868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4302    1.0443   -0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7629    2.2398   -0.4884 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4011    0.3700    0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7450   -0.8952    0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5715   -1.4846    1.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9308   -2.7004    1.2480 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0054   -0.7850    2.4271 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8108   -1.3561    3.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8027    0.6396   -2.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2566    2.3204   -2.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8823    1.4051   -1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547    1.6975   -3.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8742    0.0223   -3.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7164    0.9591    1.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4035   -1.4388   -0.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6852   -0.8400    4.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5096   -2.4241    3.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8554   -1.2700    3.1247 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