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
    5.1484   -0.1050   -0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7805   -0.0315   -0.4057 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8200   -0.1562    0.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1836   -0.3376    1.7544 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4115   -0.0825    0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9297    0.1039   -0.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4901    0.1633   -1.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0388    0.3384   -2.2724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3451    0.0220   -0.0812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7303    0.0681   -0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2359    1.2493    0.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4147   -1.2085    0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2966   -0.9791    0.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4381    0.8049    0.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7136   -0.2504   -1.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6938   -0.1905    1.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    0.2124   -1.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9700    0.2328   -1.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2228    1.0418    1.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5210    1.4675    1.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2491    2.1226   -0.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7079   -2.0571    0.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8069   -1.0266    1.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2803   -1.4021   -0.4261 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