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
    3.8276    0.4000    0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2700   -0.5065   -0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8644   -0.2941   -0.7165 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9992   -0.4862    0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4857   -0.8398    1.4440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4432   -0.2979    0.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9485    0.0743   -0.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3777    0.2617   -1.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8616    0.6133   -2.1131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2033    0.0603    0.0589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5901    0.2638   -0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5173    1.1687    0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9768    0.9131    1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3618   -0.2082    1.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8246   -0.3338   -1.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4331   -1.5577   -0.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1114   -0.4485    1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2829    0.2362   -1.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1333   -0.0914    0.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8764   -0.2713   -1.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7321    1.3440   -0.3318 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