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
    5.0893    0.5251   -0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7100    0.3087   -0.3410 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2541   -0.5087    0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1356   -1.0284    1.4206 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8367   -0.7219    0.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9237   -0.1736    0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4951   -0.4001    0.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8651   -1.1361    1.3870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4867    0.1702   -0.3414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8270   -0.0785   -0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5818   -0.6614   -1.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5046    1.2349    0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7037   -0.3738   -0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2015    0.8546   -1.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4923    1.3574    0.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5455   -1.3535    1.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2308    0.4650   -0.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9110   -0.7480    0.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1636   -0.3958   -2.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6575   -1.7828   -1.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6257   -0.2899   -1.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2388    1.5346   -0.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7635    2.0445    0.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0029    1.1577    1.3145 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