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
   -3.8067   -0.3477    0.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3013    0.9760   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9090    1.0324    0.2257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1070    0.0729   -0.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6279   -0.8132   -1.0582 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3202    0.0843   -0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1467   -0.8067   -0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5866   -0.7624   -0.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634   -1.6122   -0.9196 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0917    0.2384    0.3692 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4601    0.3912    0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4961   -0.1341    1.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9738   -0.9674    0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3597   -0.9014   -0.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4352    1.0655   -1.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8007    1.8398    0.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7469    0.8595    0.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495   -1.6019   -1.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5259    0.8710    1.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8793    1.1121   -0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9470   -0.5961    0.6355 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