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
   -4.9846    0.6569    0.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6382    0.3630    0.6578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2891   -0.5141   -0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2214   -1.0346   -1.0088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8861   -0.7822   -0.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9400   -0.1983    0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4689   -0.4784   -0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7658   -1.2644   -1.1947 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4967    0.1029    0.4384 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8645   -0.1357    0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4909    1.1931   -0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5816   -0.6956    1.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9531    1.4598    1.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4926    1.0965    0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5402   -0.2382    1.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6617   -1.4567   -1.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2008    0.4807    0.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0098   -0.8462   -0.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0745    2.0324    0.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5880    1.2064   -0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2618    1.4692   -1.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5777   -1.7974    1.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0165   -0.3455    2.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6111   -0.2737    1.3653 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