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
    5.0506    0.3034   -0.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6865    0.1139   -0.4382 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2476   -0.8293    0.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1327   -1.5157    1.0576 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8358   -1.0107    0.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9190   -0.2803    0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4977   -0.4551    0.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8423   -1.3171    1.3330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4994    0.2809   -0.1134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8873    0.0867    0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6953   -0.2198   -1.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3684    1.4041    0.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6807    0.4141    0.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1466    1.2661   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4836   -0.5473   -1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5551   -1.7468    1.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982    0.4662   -0.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9813   -0.7129    0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1771    0.0872   -1.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9418   -1.3115   -1.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6483    0.3481   -0.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2418    1.2298    1.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5835    2.1190   -0.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5724    1.8270    1.4067 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