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
    5.1563    0.8885   -0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7374    0.9071   -0.1427 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9635   -0.2392   -0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5520   -1.3432   -0.0206 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5029   -0.1970   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8323   -1.3323    0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6198   -1.2839    0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2495   -2.3643    0.1180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3495   -0.1133    0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7420   -0.1175    0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3379    0.4742   -1.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3187    0.6019    1.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4909    1.6986    0.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5397    1.0763   -1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5705   -0.0640    0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9468    0.7209   -0.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3597   -2.2968    0.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0942   -1.1669    0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9565    1.3553   -1.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4871    0.7026   -1.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9688   -0.2635   -1.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4517   -0.1053    2.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7448    1.5075    1.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3313    0.9540    0.9257 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