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
    5.1054   -0.6854   -0.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6931   -0.7039   -0.5247 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9249    0.1244    0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5597    0.8527    1.0890 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4687    0.1163    0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8209    0.9250    1.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6508    0.9532    1.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3094    1.7058    1.7904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3776    0.1472    0.1668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8090    0.1771    0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2528   -1.2102    0.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3439    0.5205   -1.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4659   -0.4437    0.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5605   -0.0121   -1.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4670   -1.7064   -0.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9319   -0.5085   -0.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3166    1.5802    1.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2100    0.9000    0.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1972   -1.8987   -0.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5178   -1.5777    1.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2520   -1.1918    1.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3835    0.8654   -1.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7443    1.3958   -1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2664   -0.3255   -1.9348 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