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
   -4.9585   -0.3872   -0.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5604   -0.2948   -0.1874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1050   -0.4350    1.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8964   -0.6380    2.0760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6780   -0.3444    1.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8692   -0.1338    0.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5604   -0.0450    0.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0206   -0.1649    1.7617 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4046    0.1759   -0.4537 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7984    0.2683   -0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4590   -0.8166   -1.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2828    1.6535   -0.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3094   -1.4397   -0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2184    0.1081   -1.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4393    0.1745    0.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2870   -0.4481    2.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2604   -0.0271   -0.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0636    0.1442    0.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9387   -1.7632   -0.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5491   -0.8864   -0.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3364   -0.6375   -2.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3943    1.6443   -0.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0026    2.4007    0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7716    1.8922   -1.6329 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