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
    5.0707    0.1682    0.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6918    0.0794    0.3640 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2464   -0.2876   -0.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0913   -0.5491   -1.7732 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8338   -0.3878   -1.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8961   -0.1238   -0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5209   -0.2193   -0.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9004   -0.5536   -1.8033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4741    0.0616    0.2875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8585   -0.0016    0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5532   -0.9605    1.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4233    1.3923    0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6126    0.5657   -0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2272    0.8075    1.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4507   -0.8438    0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5057   -0.6808   -2.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068    0.1671    0.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1263   -0.3049   -0.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5725   -0.5537    1.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6851   -1.9384    0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0499   -1.0436    1.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6368    2.1430    0.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6833    1.4871    1.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3489    1.5768   -0.2577 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