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
    4.9467    0.4278    0.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6220    0.1662    0.5298 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2900   -0.7349   -0.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2196   -1.3468   -1.0410 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8886   -0.9263   -0.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9414   -0.2555   -0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4610   -0.4372   -0.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7707   -1.2507   -1.3867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.2607    0.1769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7934    0.0943   -0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4644    1.4092   -0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5495   -0.4886    1.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4812    0.8371    0.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4527   -0.4611    1.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9035    1.2097    1.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6157   -1.6214   -1.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2064    0.4597    0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8960   -0.6471   -0.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3130    1.1969   -1.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8262    1.8461    0.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8007    2.1244   -0.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5997   -0.2123    0.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4884   -1.5915    1.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1758   -0.0589    2.0121 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