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
    4.9897   -0.9196    0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6441   -0.4932   -0.0162 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588    0.7867   -0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1771    1.6451   -0.5115 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8571    1.1686   -0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9512    0.2340   -0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4643    0.6140   -0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8136    1.7897   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4834   -0.3068   -0.1173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8363    0.0910   -0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5073   -0.0749    1.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5639   -0.7269   -1.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6780   -0.2821   -0.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0186   -1.9880   -0.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3328   -0.9168    1.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5921    2.1775   -0.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1916   -0.7852    0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8830    1.1687   -0.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5884   -0.1623    0.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0807   -0.9628    1.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3197    0.8512    1.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6495   -0.8034   -1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1719   -1.7734   -1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3290   -0.3311   -2.2696 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