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
    5.5220   -0.9925    0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1304   -1.2614    0.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1543   -0.3005    0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4759    0.8868    0.3270 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7453   -0.6551   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7819    0.2223    0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5933   -0.2048   -0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8691   -1.4301   -0.3222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6256    0.7131   -0.0224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9427    0.2360   -0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5365    0.9229   -1.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7077    0.6072    1.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6871    0.1091    0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0387   -1.5813   -0.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8783   -1.2509    1.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4975   -1.6934   -0.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0085    1.2562    0.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9408   -0.8517   -0.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0913    1.9131   -1.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6235    1.0223   -1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3921    0.2551   -2.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2625    1.4964    1.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7493    0.8185    0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5853   -0.2371    1.7951 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