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
    5.0261    0.1867   -1.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2502   -0.0394   -0.0859 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8382   -0.0232   -0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3431    0.1982   -1.2525 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1131   -0.2567    1.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8363   -0.2796    1.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2273   -0.0859    0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0965    0.1539   -0.9782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5890   -0.1600    0.6437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6436    0.0264   -0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5381   -1.1885   -0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4523    1.2065    0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2958    1.2691   -1.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9330   -0.4592   -1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4448   -0.1008   -2.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7082   -0.4406    1.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4532   -0.4841    2.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2675    0.2278   -1.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -1.6633    0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1704   -1.8768   -1.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5270   -0.8166   -0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9033    1.7951    0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6491    1.8961   -0.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4652    0.9149    0.5502 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