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
    3.9451   -0.2894    1.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4836    0.1024    1.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8819   -0.3233    0.0567 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5313   -0.1193   -0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1290    0.4707    0.6338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0283   -0.5818   -1.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2373   -0.4926   -1.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4130    0.0918   -1.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5320    0.0668   -1.9812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4900    0.7100   -0.1128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6942    1.2680    0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3644   -0.4522    2.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1059   -1.2283    0.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5770    0.4998    0.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9950   -0.3545    2.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4274    1.2031    1.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6824   -1.1059   -2.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4176   -0.9392   -2.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2009    1.8574   -0.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4012    0.4757    0.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4506    1.9652    1.2158 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