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
    5.4893    0.6080    1.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2692   -0.1310    1.0886 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1080    0.4784    0.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1424    1.7046    0.3953 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8475   -0.2763    0.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7397    0.3049    0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4715   -0.4724    0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5583   -1.6870    0.3369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6575    0.1519   -0.3508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8783   -0.5243   -0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9695    0.0744    0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3350   -0.4853   -1.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3304    1.4935    1.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2803   -0.0446    1.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8318    0.9800    0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8648   -1.3338    0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7529    1.3457   -0.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7131   -1.5837   -0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9446   -0.2485    1.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9482   -0.2172   -0.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9370    1.1980    0.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6308    0.1529   -2.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2868   -1.4861   -2.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3255   -0.0022   -2.0206 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