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
    5.0948    0.2604   -0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1627   -0.7701    0.1668 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7559   -0.5009    0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4943    0.6907   -0.1523 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8128   -1.5614    0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5385   -1.5109    0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3074   -0.3804    0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0680    0.7887   -0.1933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7221   -0.5212    0.0648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5162    0.5947   -0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2990    0.3407   -1.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5553    0.8241    0.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   -0.0555    0.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7903    1.1976    0.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2875    0.4390   -1.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2761   -2.5642    0.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0203   -2.4656    0.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9430    1.5323   -0.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0835   -0.4170   -1.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8153    1.2901   -1.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5857    0.0010   -2.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5237    0.3372    0.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7623    1.9247    0.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1969    0.5261    1.9104 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