Monomers

1-O-methyl 4-O-propan-2-yl (E)-but-2-enedioate

Identifiers

IUPAC name
1-O-methyl 4-O-propan-2-yl (E)-but-2-enedioate
InchI
InChI=1S/C8H12O4/c1-6(2)12-8(10)5-4-7(9)11-3/h4-6H,1-3H3/b5-4+
InchI Key
WQIXPEFEGKBHTP-SNAWJCMRSA-N
SMILES
COC(=O)/C=C/C(=O)OC(C)C
Canonical SMILES
CC(C)OC(=O)C=CC(=O)OC
Isomeric SMILES
CC(C)OC(=O)/C=C/C(=O)OC
Resources
cid=

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C8H12O4
Heavy Atom Count
12
Molecular Weight
172.18
Exact Molecular Weight
172.0736
Valence Electrons
68
Radical Electrons
0
tPSA
52.6
MolLogP
0.6672
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

 24 23  0  0  0  0  0  0  0  0999 V2000
    5.0873    0.2285    0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1576   -0.5438   -0.4519 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7629   -0.3554   -0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.5067    0.5363 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8139   -1.1356   -1.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5410   -1.0647   -0.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2833   -0.2195   -0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0297    0.6511    0.6614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6843   -0.3620   -0.3083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5631    0.4457    0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3451    1.2858   -0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4871   -0.4645    1.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5579    1.1226    0.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6034   -0.3331    1.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8571    0.5686   -0.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2189   -1.9017   -1.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0069   -1.7717   -1.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0388    1.1413    1.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6911    1.4586   -1.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2036    0.6817   -0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6013    2.2759   -0.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5203   -0.0658    1.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5959   -1.4597    0.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0338   -0.6890    2.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  5 16  1  0
  6 17  1  0
 10 18  1  0
 11 19  1  0
 11 20  1  0
 11 21  1  0
 12 22  1  0
 12 23  1  0
 12 24  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers