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
    5.1614   -0.3890    0.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7914   -0.0126    0.8789 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8516   -0.8584    0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2088   -1.9578   -0.1236 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4280   -0.5179    0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0124    0.6298    0.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4135    0.9502    0.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8835    2.0287    1.1698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3522    0.0927    0.1881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7237    0.4042    0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2528    0.5196   -1.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5622   -0.5366    0.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4953   -0.3140    1.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3001   -1.4113    0.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7204    0.2984    0.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7007   -1.1953   -0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7411    1.3038    1.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8371    1.4079    0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5194    1.1761   -1.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1952    1.0911   -1.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3043   -0.4204   -1.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5383   -0.7164    0.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8055   -0.0890    1.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0234   -1.4837    1.2040 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