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
    5.0144    0.6010   -0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1849   -0.5319   -0.2686 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7858   -0.2579   -0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4087    0.9209   -0.2631 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9435   -1.4053   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6519   -1.4013    0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2617   -0.3004    0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0055    0.9012   -0.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6480   -0.5749    0.1871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5993    0.4730    0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5002    0.2137   -1.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3661    0.4166    1.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0271    0.3472   -0.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9999    1.1340    0.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4872    1.2854   -1.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4161   -2.4226    0.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2106   -2.4362    0.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945    1.4432    0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8339    0.1841   -1.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9714   -0.7833   -0.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2277    1.0218   -1.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7953    1.3915    1.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1600   -0.3491    1.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6775    0.1292    2.2990 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