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
    5.1526   -0.1970   -0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7657   -0.0961   -0.2424 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2279    0.6338    0.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0312    1.2261    1.5615 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8014    0.7396    1.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8917    0.1501    0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5256    0.2909    0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8831    0.9895    1.5889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5187   -0.3009   -0.1445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8640   -0.1328    0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5245   -1.4735    0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5750    0.5721   -0.9773 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3209   -0.5960   -1.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6721    0.7812   -0.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6602   -0.8383    0.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4769    1.3323    1.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1509   -0.4588   -0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9983    0.5152    1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8334   -2.1079    0.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4833   -1.4079    0.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7214   -1.9234   -0.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2064    0.1617   -1.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6699    0.4680   -0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3480    1.6719   -0.8782 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