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
    3.9449    1.0881   -0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8534    0.1839   -0.0757 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9850   -1.1699   -0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1955   -1.6062   -0.1474 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8753   -2.0690   -0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6131   -1.8589    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0800   -0.6025    0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4276    0.5331    0.0322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4999   -0.5662    0.1075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2215    0.6368    0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0767    0.6528    1.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1627    0.7865   -1.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0965    1.3211   -1.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7416    2.0290    0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8635    0.6172    0.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1787   -3.1533   -0.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0257   -2.7817    0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5446    1.5236    0.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5244    0.1038    2.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3599    1.6776    1.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0142    0.0871    1.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6353    1.1388   -1.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8996    1.5748   -0.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7308   -0.1465   -1.1950 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