Monomers

1-O-methyl 4-O-propyl (E)-but-2-enedioate

Identifiers

IUPAC name
1-O-methyl 4-O-propyl (E)-but-2-enedioate
InchI
InChI=1S/C8H12O4/c1-3-6-12-8(10)5-4-7(9)11-2/h4-5H,3,6H2,1-2H3/b5-4+
InchI Key
JZVAJEKUWCBLKD-SNAWJCMRSA-N
SMILES
CCCOC(=O)/C=C/C(=O)OC
Canonical SMILES
CCCOC(=O)C=CC(=O)OC
Isomeric SMILES
CCCOC(=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
0.6688
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
    4.8915    0.8074   -0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4171    1.0440   -0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -0.2661   -0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2549    0.1122   -0.1789 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2158   -0.8235   -0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5553   -2.0260   -0.2346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1847   -0.3989   -0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1271   -1.3227   -0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5293   -0.9445   -0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3972   -1.8505   -0.2909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9339    0.3958   -0.2358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3151    0.6894   -0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1826   -0.2358    0.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4263    1.4474    0.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2981    1.1387   -1.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0645    1.7147   -0.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1529    1.5529    0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8988   -0.7894   -1.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8831   -0.9104    0.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4722    0.6252   -0.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8552   -2.3771   -0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9445   -0.2065   -0.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4679    1.4407   -1.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6336    1.1830    0.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  7 20  1  0
  8 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