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
    5.1321   -1.2024    0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7278   -1.0882    0.3763 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9797   -0.1746   -0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5976    0.5948   -1.1421 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5378   -0.0652   -0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8461    0.8148   -0.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5945    0.9539   -0.8083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1696    1.8169   -1.5064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3806    0.1799    0.0236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7611    0.4043    0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5616   -0.8270   -0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1519    0.8457    1.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5437   -0.5154   -0.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6066   -0.9246    1.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4670   -2.2209    0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0389   -0.7273    0.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3785    1.4599   -1.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0604    1.2235   -0.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6992   -0.9089   -1.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1822   -1.7332    0.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5911   -0.6599    0.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2622    1.2772    1.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4426   -0.0825    1.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9988    1.5589    1.3569 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