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
    3.8719    1.1606   -0.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5329   -0.0694   -0.2011 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1747   -0.4105   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3674    0.4651   -0.3763 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8407   -1.6875    0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6799   -2.2014    0.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6164   -1.6043    0.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6916   -2.2600    0.9097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8973   -0.3809    0.0595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1808    0.1458   -0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4383    1.4155    0.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5071    0.4158   -1.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4063    1.8390   -0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9736    1.7231   -1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5520    0.9919   -1.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7225   -2.3416    0.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6467   -3.2205    1.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9108   -0.6177    0.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2768    1.2171    1.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8085    2.2292    0.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5302    1.6411    0.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8280   -0.5044   -2.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6971    0.9515   -2.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3857    1.1023   -1.5906 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