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
    4.9936   -0.5949    1.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6468   -0.3781    0.6896 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3271    0.2309   -0.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2659    0.5960   -1.2429 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9462    0.4569   -0.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9351    0.0812   -0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4146    0.3241   -0.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6477    0.8755   -1.7236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5389   -0.0516    0.1201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8612    0.1990   -0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5487   -1.1355   -0.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6153    1.0074    0.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3891    0.2287    1.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6644   -0.6434    0.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0505   -1.5378    1.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7620    0.9367   -1.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1559   -0.3968    0.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8375    0.6986   -1.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9886   -1.9586    0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5598   -1.1299   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6451   -1.4570   -1.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9305    1.7014    1.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1586    0.3248    1.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3900    1.6226    0.1967 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