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
    3.9625   -0.0752    0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0975    1.0470    0.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7591    0.6533    0.4208 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6711    1.4494    0.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9928    2.5130    1.4181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7029    1.0616    0.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9970   -0.0570   -0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4097   -0.4159   -0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3247    0.3488    0.1243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7646   -1.5815   -0.9169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1229   -1.9423   -1.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7789   -0.9982    0.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0263    0.1872    0.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5479   -0.2749   -0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3038    1.1627    1.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3009    1.9882    0.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4885    1.7109    0.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953   -0.7005   -0.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7431   -1.0287   -1.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4935   -2.3558   -0.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1987   -2.6923   -1.9515 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