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
    4.9483   -1.5636    0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7188   -0.9311    0.1005 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5562   -1.3850    0.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5950   -2.3547    1.4964 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554   -0.7670    0.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1714    0.2485   -0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1104    0.8647   -0.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2547    1.8459   -1.4222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2866    0.4076   -0.0319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5244    0.9979   -0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5133    0.0463   -0.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1551    1.5957    0.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0008   -2.5711   -0.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7581   -0.8996    0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1057   -1.6418    1.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3647   -1.1364    0.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0502    0.6229   -0.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3711    1.8303   -0.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3222    0.6737   -1.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9725   -0.6467   -0.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0217   -0.4607   -1.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9696    0.9582    1.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7646    2.6006    1.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2583    1.6654    0.8723 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