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
    5.6286    0.4501   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3188    0.7180    0.4840 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2206    0.1447   -0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4368   -0.5834   -1.1290 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8808    0.4122    0.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8183   -0.1042   -0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5258    0.1550    0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6542    0.9176    1.2942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6657   -0.3558   -0.2678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9584   -0.0712    0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8511    0.5601   -0.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6148   -1.3778    0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8285   -0.6338   -0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6039    0.7827   -1.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3678    1.0209    0.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7330    1.0515    1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9094   -0.7591   -1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9150    0.5930    1.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8745    0.5931   -0.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9002   -0.0143   -1.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5532    1.6001   -1.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9571   -1.9354   -0.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4522   -1.1760    1.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8245   -1.9880    1.1955 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