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
    3.9319   -0.6876    0.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9562    0.7267    0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8644    0.8170   -0.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6398    0.5338   -0.0629 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4238    0.5258   -0.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4318    0.7848   -1.9505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8353    0.2312   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9755    0.2270   -0.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2006   -0.0683    0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1691   -0.3207    1.3243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4287   -0.0776   -0.5550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6267   -0.3641    0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9891   -1.4469    0.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0471   -0.8109    1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8542   -0.7737    1.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9456    0.9966   -0.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7376    1.3980    1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0757    0.1120   -1.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8929    1.8443   -1.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7746    0.0201    1.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9921    0.4467   -1.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5368    0.0430    1.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7421   -1.4677    0.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5085    0.0389   -0.3940 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