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
    5.1604   -0.1581    0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7931    0.0537    0.1547 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7635   -0.5620    0.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0959   -1.3242    1.7919 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3700   -0.3432    0.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9977    0.4637   -0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4165    0.6444   -0.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7769    1.4046   -1.5701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3754    0.0018    0.0992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7285    0.2180   -0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3643    0.8756    1.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4318   -1.0533   -0.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7063   -0.3575   -0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3318   -0.9831    1.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5951    0.8052    0.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6181   -0.8427    1.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7651    0.9746   -0.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8640    0.9343   -1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1651    0.3439    1.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4399    1.0757    0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8829    1.8804    1.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5064   -1.7931    0.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4105   -0.7717   -1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8347   -1.4869   -1.4386 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