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
    5.6302    0.0039    0.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3303    0.1498    0.7880 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2230   -0.0559   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354   -0.3694   -1.2171 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8914    0.0962    0.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8054   -0.0893   -0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5287    0.0633    0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6413    0.3796    1.5765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6870   -0.1226   -0.3663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9803    0.0396    0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7237    1.1689   -0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7609   -1.2529    0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6834   -0.6691   -0.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9389    1.0169   -0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3560   -0.2577    1.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7581    0.3685    1.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8641   -0.3629   -1.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8698    0.3210    1.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8172    1.0111   -0.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3889    2.1359   -0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4924    1.1815   -1.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4466   -1.9340   -0.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7188   -1.7715    1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8606   -1.0509    0.0513 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