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
    3.7162    1.3998    1.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4838    0.2074    0.6187 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1782   -0.2254    0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2765    0.5543    0.6846 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9851   -1.4489   -0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8963   -2.0140   -0.8386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4711   -1.6059   -0.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4213   -2.3277   -1.1653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9222   -0.4649   -0.0468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2864   -0.1152    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4649    1.2156   -0.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6482    0.1527    1.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6253    1.2696    2.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9861    2.2062    1.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7129    1.7850    1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9272   -1.9899   -0.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0274   -2.9757   -1.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9631   -0.8335   -0.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4978    1.6078   -0.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7924    1.9730   -0.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2575    1.1285   -1.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9944   -0.8447    1.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4094    0.9279    1.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6862    0.4179    2.0413 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