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
    4.7248   -1.8877   -0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1243   -0.9936    0.1376 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7470   -0.6791    0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1270   -1.2226   -0.8876 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532    0.2387    0.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9375    0.6234    0.9827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1610    0.2697    0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1726   -0.5068   -0.8423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4191    0.8533    0.3990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5698    0.5725   -0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6316   -0.0888    0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1298    1.8130   -1.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1555   -1.3460   -1.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5643   -2.4131   -0.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0318   -2.6812   -1.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8180    0.6864    1.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6736    1.3523    1.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2629   -0.1464   -1.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6383    0.0873   -0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6255    0.3209    1.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4817   -1.1759    0.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1779    1.5871   -1.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1933    2.6087   -0.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5934    2.1279   -1.9218 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