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
   -4.0125    0.4202    0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1837    1.1240   -0.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8030    1.1103   -0.6008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0447   -0.0197   -0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6166   -1.1312   -0.6211 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817   -0.0267   -0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0905   -1.1294   -0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5161   -1.1233    0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2008   -2.1670    0.2978 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2291    0.0778    0.3603 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6186    0.0902    0.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0494    0.8567    0.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1502   -0.6668   -0.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6916    0.6122    1.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5602    2.1366   -1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3211    0.5720   -1.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8678    0.9342   -0.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5889   -2.0705   -0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9194   -0.7818    1.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8030    0.9900    1.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2171    0.1920   -0.3072 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