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
    5.6413   -0.2056   -0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3613    0.0739    0.4604 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1828   -0.1669   -0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2757   -0.6588   -1.3724 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8689    0.1269    0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7624   -0.1160   -0.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5297    0.1857    0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6121    0.6772    1.4517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7314   -0.0465   -0.3627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9623    0.2638    0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6843   -1.0669    0.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8342    1.1147   -0.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -0.0796   -1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9767   -1.2300    0.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3537    0.5277    0.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8347    0.5480    1.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8572   -0.5355   -1.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8014    0.6853    1.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7132   -1.5967   -0.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0525   -1.6345    1.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6742   -0.8313    0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2146    1.8028   -1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4686    0.4567   -1.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5010    1.7056    0.0746 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