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
    3.3666    0.1385    2.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5205    0.4993    1.2079 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7973    1.4342    0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9255    2.0286    0.3702 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9372    1.7939   -0.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7602    1.3526   -1.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028    0.3453   -0.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3118   -0.2942    0.5388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2538    0.0193   -1.0157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0868   -0.9601   -0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3960   -2.0685   -1.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3461   -0.2470    0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9282    0.5659    3.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3955   -0.9694    2.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4084    0.4772    2.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3321    2.6045   -1.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3228    1.8301   -2.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6402   -1.4230    0.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1334   -2.7545   -0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8373   -1.6597   -2.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4688   -2.5802   -1.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000   -0.9031    0.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9989    0.5878    0.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8477    0.1824   -0.8690 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