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
    4.9363   -0.6777    0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5774   -0.3255    0.4567 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2694    0.8198   -0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2711    1.5024   -0.6562 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9081    1.2137   -0.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9029    0.4785   -0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4918    0.8161   -0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8291    1.8347   -1.0822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5069    0.0019    0.0344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8626    0.3291   -0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5302    0.5004    1.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5036   -0.8419   -0.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9036   -1.3592    1.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5168    0.2181    1.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3940   -1.1317   -0.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7222    2.1073   -1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1150   -0.4161    0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9736    1.2529   -0.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2788   -0.3943    1.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0921    1.3662    1.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6224    0.5150    1.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2214   -0.8015   -2.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5800   -0.9078   -0.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0244   -1.7720   -0.5552 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