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
   -3.9466   -0.0715    0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2841   -0.9905   -0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9023   -1.1441   -0.2736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0473   -0.0658   -0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5837    1.0634   -0.5630 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3792   -0.1504   -0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1238    0.9445   -0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5533    0.9352    0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2078    1.9977    0.0228 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2246   -0.2386    0.3675 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6411   -0.2505    0.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0593   -0.2444    0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7864    0.9751    0.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6791   -0.3421    1.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8018   -1.9621   -0.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4326   -0.5545   -1.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8118   -1.1175    0.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6249    1.8969   -0.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0811    0.0727   -0.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9458    0.5138    1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9299   -1.2674    0.8589 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