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
    4.9600    0.6438    1.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246    0.3698    0.6728 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2933   -0.5543   -0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2348   -1.1461   -0.8896 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8988   -0.7855   -0.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9591   -0.1281    0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4412   -0.4178   -0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7346   -1.2541   -1.1830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4971    0.2245    0.3351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8589   -0.0641   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6036    1.1859   -0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4869   -0.6344    1.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0913    0.4039    2.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1516    1.7139    0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6421    0.0232    0.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6714   -1.5150   -1.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2288    0.5804    0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8967   -0.8328   -0.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6831    1.0206   -0.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4420    1.5086   -1.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2910    1.9865    0.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9139   -1.5606    1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5604   -0.8540    1.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3464    0.0857    2.0789 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