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
   -3.9673    0.0893   -0.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0766    1.2777    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6996    0.8852   -0.0183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2246   -0.1189    0.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0702   -0.6447    1.5897 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1723   -0.5420    0.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712    0.0143    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4528   -0.4482    0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7921   -1.3598    0.8473 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3798    0.1316   -0.7876 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7241   -0.3637   -0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3482   -0.5551   -1.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8733    0.4113   -0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1701   -0.4934    0.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2166    2.0226   -0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3526    1.6808    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4529   -1.3333    1.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7293    0.7863   -0.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7312   -1.4418   -0.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2148   -0.1504   -1.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787    0.1524    0.1175 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