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
    4.8440   -1.4762    0.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5324   -1.0566    0.5887 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3074   -0.4161   -0.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2431   -0.2338   -1.4329 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9587    0.0333   -0.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355   -0.1283   -0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3704    0.3425   -0.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5257    0.9102   -1.6345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4975    0.2020    0.2691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7766    0.6530   -0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7737   -0.4806   -0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2737    1.7146    0.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5104   -0.6025    0.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8315   -1.9435    1.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1432   -2.2097    0.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935    0.5304   -1.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0713   -0.6148    0.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7097    1.1234   -1.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6524   -1.2422    0.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7969   -0.0525   -0.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7047   -0.9587   -1.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3681    1.6269    0.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7958    1.5828    1.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9256    2.6963    0.5159 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