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
   -5.0828   -0.2301   -0.7983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6593   -0.3217   -0.7552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9027    0.3913    0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4570    1.1491    0.9642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4634    0.2558    0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7626    0.9490    1.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7050    0.8625    1.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3814    1.5184    1.8971 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3868    0.0401    0.1908 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7987   -0.0610    0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3459    0.3132   -1.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1263   -1.4924    0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4333    0.2760    0.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4295    0.2341   -1.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4470   -1.2822   -0.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9365   -0.3970   -0.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2591    1.5903    1.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1676    0.5960    1.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5315    0.2696   -1.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1078   -0.4358   -1.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8039    1.3213   -1.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3516   -1.8410    1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1158   -1.6175    1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0110   -2.0880   -0.3617 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