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
   -1.1753    2.1030   -4.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1315    1.8964   -3.5757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5011    1.1543   -2.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8073    0.7918   -2.5759 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0456    0.7248   -1.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2646    0.7674   -0.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4077    0.1186    0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5025    0.1467    1.2900 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3949   -0.5912    1.2470 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5673   -1.1706    2.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5009   -0.4553    3.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3954   -2.6557    2.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6821    2.2084   -5.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8142    1.2141   -4.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7086    3.0048   -4.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6546    0.1269   -0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0326    1.2957   -1.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5957   -0.9364    2.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0661    0.5693    3.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8094   -0.9401    4.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3798   -0.3038    2.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2216   -2.9708    3.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5199   -2.9563    1.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3232   -3.1421    2.1512 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