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
   -5.6053    0.6231    0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3433    0.5000   -0.1638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1623    0.3352    0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2164    0.2938    1.7931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8759    0.2096   -0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7487    0.0522    0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5152   -0.0690   -0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5421   -0.0245   -1.4456 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7282   -0.2358    0.4625 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9535   -0.3534   -0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6260   -1.6558    0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8215    0.8419    0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6944    1.6954    0.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4313    0.3709   -0.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6501    0.0092    1.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8723    0.2499   -1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7467    0.0110    1.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7281   -0.2856   -1.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8880   -2.4253    0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3597   -1.5550    0.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1557   -2.0636   -0.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0679    0.9184    1.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2067    1.7475   -0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7540    0.8100   -0.5014 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