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
    4.0665    0.3587    0.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5239   -0.9083    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1423   -1.0633    0.2398 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1824   -0.1657   -0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5382    0.8540   -0.8421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2275   -0.4390    0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1933    0.3728   -0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5812    0.0723    0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8920   -0.9673    0.6852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6346    0.8875   -0.3456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9794    0.5452   -0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    0.8859    1.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9530    0.1678    1.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4240    0.9980   -0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8045   -1.0393   -1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0225   -1.7691    0.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5069   -1.3252    0.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9126    1.2542   -0.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3024    1.1465    0.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6638    0.6685   -0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0425   -0.5341    0.3121 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