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
    5.2211   -0.0643   -0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8365   -0.1005    0.1070 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8716    0.3415   -0.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2740    0.7906   -1.8830 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4546    0.3131   -0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0114   -0.1585    0.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4034   -0.2071    0.9621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7629   -0.6635    2.0741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3995    0.2224    0.1071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7757    0.1710    0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4609    1.4925    0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4205   -0.7753   -0.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8152   -0.0287    0.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4797   -0.8997   -0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3965    0.9119   -0.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7633    0.6685   -1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7102   -0.5188    1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9539   -0.2532    1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0313    2.1540   -0.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5397    1.3749    0.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4571    2.0305    1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6494   -1.5131   -0.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2540   -1.2866   -0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7258   -0.1611   -1.4437 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