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
    5.0335    0.1604   -1.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6231    0.2573   -0.9843 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8949   -0.4594   -0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5096   -1.2452    0.7002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4684   -0.3581    0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7447   -1.0331    0.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6847   -0.9099    1.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4046   -1.5264    1.8246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3551   -0.0263    0.1531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7445    0.1496    0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0124    1.5832    0.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4261   -0.2107   -1.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4553   -0.6937   -0.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5325    1.0823   -0.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2564    0.1481   -2.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9513    0.3318   -0.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2639   -1.7062    1.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1593   -0.5049    0.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0491    1.8731    0.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3362    2.2991    0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8118    1.7065    1.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6960   -0.0682   -1.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3254    0.4260   -1.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7284   -1.2756   -1.1306 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