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
   -3.9951    0.0396    0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0770   -0.8055   -0.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7315   -0.4419   -0.3128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2117    0.7701   -0.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9847    1.6422   -1.1331 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2264    0.9702   -0.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0356    0.0341   -0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4825    0.2647    0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9785    1.3656   -0.3263 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3295   -0.7101    0.5047 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7252   -0.5416    0.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7702   -0.6212    0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4783    0.5319    1.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5475    0.7805   -0.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1505   -1.8713   -0.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4022   -0.7417   -1.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6566    1.9176   -0.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5869   -0.9056    0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1811   -1.5260    0.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1288    0.2743    0.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0175   -0.4259    1.7231 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