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
   -2.0811   -0.1228    2.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7052   -0.2880    0.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4482    0.3273    0.6548 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6699   -0.3562    0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5217   -1.6083    0.0378 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9605    0.2627    0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9805   -0.4568   -0.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2905    0.1402   -0.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2846   -0.4942   -0.9971 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4499    1.5171   -0.4012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7606    0.2382   -0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2682    0.0158   -1.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6612   -0.9946    2.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6023    0.7805    2.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1896   -0.1125    2.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5850   -1.3691    0.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0899    1.3135    0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8870   -1.5186   -0.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2987    1.9785   -0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0638    1.2653    0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6571   -0.4226    0.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7626    0.7563   -2.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1519    0.1730   -1.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4964   -1.0247   -1.7776 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