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
   -3.1270   -1.3747    0.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5633   -0.1541   -0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7229    1.0064    0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3431    0.7831    0.1664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7524    0.5642   -1.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4621    0.5551   -2.0773 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6746    0.3449   -1.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4616    0.3453   -0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8935    0.1197   -0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3790   -0.0785   -1.3893 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7752    0.1050    0.8199 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1728   -0.1184    0.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5739   -2.2637    0.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5735   -1.2760    1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0278   -1.4134    0.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6164    0.0834    0.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4245   -0.3675   -1.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8883    1.0914    1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0521    1.9539   -0.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1120    0.1750   -2.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0497    0.5128    0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5588    0.4096   -0.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2952   -1.2122    0.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7546    0.2089    1.5089 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