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
   -3.8117    0.2536    0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2310    0.2718   -1.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8610    0.6029   -1.1191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0572   -0.2665   -0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5656   -1.2820    0.1828 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569   -0.0255   -0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0932   -0.8440    0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5115   -0.5929    0.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2092   -1.3793    1.4000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0633    0.5436    0.1093 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4309    0.7846    0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8788    0.6184    0.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8097   -0.7924    0.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2060    0.9381    0.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7898    0.9844   -1.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2843   -0.7745   -1.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8060    0.8329   -0.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6706   -1.7391    1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376    1.4719    1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8695    1.3442   -0.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9463   -0.1651    0.4455 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