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
    5.5611    0.4734    0.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2629    1.0151    0.3169 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1792    0.1842    0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3927   -1.0741    0.3095 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8208    0.6624    0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8045   -0.1778    0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5695    0.2859   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8135    1.5165   -0.0801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6384   -0.5858   -0.0835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9346   -0.0826   -0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8235   -0.4650    0.9632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5096   -0.5629   -1.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2774    0.9403   -0.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8964    0.6975    1.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5270   -0.6257    0.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6541    1.7290    0.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9705   -1.2424    0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8948    1.0206   -0.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8091    0.0424    0.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0449   -1.5437    1.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4299   -0.1162    1.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5750   -0.7403   -1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0470   -1.5304   -1.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2566    0.1795   -2.3028 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