Monomers

sec-Butyl fumarate

Identifiers

IUPAC name
(E)-4-butan-2-yloxy-4-oxobut-2-enoic acid
InchI
InChI=1S/C8H12O4/c1-3-6(2)12-8(11)5-4-7(9)10/h4-6H,3H2,1-2H3,(H,9,10)/b5-4+
InchI Key
GTVVADNAPPKOSH-SNAWJCMRSA-N
SMILES
CC(OC(=O)/C=C/C(=O)O)CC
Canonical SMILES
CCC(C)OC(=O)C=CC(=O)O
Isomeric SMILES
CCC(C)OC(=O)/C=C/C(=O)O
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
63.6
MolLogP
0.9689
H Bond Acceptors
3
H Bond Donors
1
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
   -2.1915   -1.7823    0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6386   -0.5742   -0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2852   -0.4138   -0.1065 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7621   -0.4226   -0.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5463   -0.5825   -2.2015 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1693   -0.2516   -0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5028   -0.0775    0.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8874    0.0866    1.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2300    0.2550    2.2624 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9104    0.0674    0.1184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4918    0.6040   -0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0786    1.8852   -0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5100   -1.4298    1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1060   -2.1640   -0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4343   -2.5666    0.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7491   -0.7114   -1.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9673   -0.2675   -1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7371   -0.0585    1.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7960    0.5386    0.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5496    0.6863    1.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5260    0.3782   -0.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7556    2.6128    0.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2582    1.8019   -1.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9342    2.3863   -1.2563 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  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  8 10  1  0
  2 11  1  0
 11 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  6 17  1  0
  7 18  1  0
 10 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