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
    5.6024   -0.5346   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3732    0.0423    0.2065 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1418   -0.4200   -0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1530   -1.4362   -0.9751 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8864    0.2131    0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7538   -0.2839   -0.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5205    0.3345    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5264    1.3405    0.8265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7359   -0.1431   -0.3581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9754    0.4734    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7683   -0.5826    0.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7267    0.9607   -1.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3853    0.2544    0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8625   -1.3691    0.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6904   -0.8336   -1.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336    1.0832    0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7834   -1.1497   -0.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7226    1.3277    0.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3494   -0.7016    1.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8420   -0.3021    0.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6522   -1.5725    0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8097    0.8682   -0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5215    2.0395   -1.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4152    0.3916   -2.1056 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