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
    5.1001    0.6130   -0.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6884    0.4986   -0.9588 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9692    0.1280    0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6097   -0.1211    1.2029 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5164    0.0116    0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8777   -0.3484    1.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5702   -0.4667    1.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1913   -0.8099    2.3172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3627   -0.2142    0.1716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7475   -0.3232    0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3158   -1.2097   -0.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3055    1.0847   -0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5902   -0.0591   -0.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4750    0.4847   -2.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3407    1.6600   -0.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9690    0.2251   -0.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4335   -0.5607    2.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1398   -0.6342    1.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4357   -1.0543   -0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9715   -0.9330   -1.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1851   -2.2944   -0.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0129    1.7725    0.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4100    1.0667   -0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9219    1.4839   -1.0387 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