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
    5.5281    0.3867    1.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1943   -0.0594    1.4728 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1816    0.3930    0.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4980    1.2186   -0.2677 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8445   -0.0850    0.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8219    0.3091    0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5181   -0.2104    0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6977   -1.0333    1.2608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6135    0.1456   -0.4226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9250   -0.3363   -0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4586   -1.1091   -1.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8775    0.7478    0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5561    1.1094    0.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8447    0.8368    2.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1372   -0.5190    1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6527   -0.7895    1.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0366    1.0044   -0.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576   -1.0457    0.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4423   -0.6887   -1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6533   -2.1807   -1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8074   -1.0548   -2.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0754    1.4822   -0.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8469    0.2660    0.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5224    1.2125    1.1445 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