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
    5.0915    0.1378   -0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7023    0.0327    0.1422 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1556   -0.4255    1.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9062   -0.7772    2.2495 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7212   -0.4969    1.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8671   -0.1406    0.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5708   -0.2148    0.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0531   -0.6345    1.7769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4448    0.1633   -0.3029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8523    0.1005   -0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3921   -0.8699   -1.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4503    1.4726   -0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5145    1.0343    0.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2063    0.2650   -1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5496   -0.8119    0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3115   -0.8675    2.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    0.2226   -0.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1220   -0.2908    0.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3338   -0.5451   -1.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6304   -1.0336   -1.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6125   -1.8690   -0.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4587    1.4553   -0.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7454    2.1320   -0.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6140    1.9612    0.7035 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