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
   -3.9773   -0.1868   -0.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6067    0.4274    0.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3001    0.0439    1.0255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1745    0.3171    0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3257    0.9525   -0.8018 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1635   -0.0966    0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    0.1889   -0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5660   -0.2027    0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8126   -0.8500    1.3296 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358    0.0997   -0.5325 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9739   -0.2496   -0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7121   -1.0089   -0.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4427    0.5411   -1.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0739   -0.6372   -1.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125    1.5289    0.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2811    0.0349    1.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2734   -0.6412    1.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705    0.7373   -1.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0858   -1.3626   -0.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2169    0.1899    0.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5998    0.1740   -1.0653 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