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
    5.1954   -0.1668   -0.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7820   -0.3087   -0.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9421    0.3385   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4736    1.0779    0.8403 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5018    0.2164   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8686   -0.5441   -0.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5831   -0.6731   -0.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1796   -1.3974   -1.7526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3967   -0.0050   -0.0079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7885   -0.0976    0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3460    1.3028   -0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3400   -0.6507    1.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5234    0.1597   -1.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5442    0.4928   -0.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6915   -1.1562   -0.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9350    0.7618    0.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204   -1.0993   -1.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1312   -0.7822   -0.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4175    1.1762   -0.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2715    1.7929    0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7861    1.9032   -0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4501   -0.7145    1.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1790    0.0537    2.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0086   -1.6803    1.5207 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