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
   -2.1151    1.3129   -1.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5218    0.7612    0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2195    0.3304   -0.2279 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8475    0.9186    0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6082    1.8275    1.2597 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2283    0.5427    0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5595   -0.4024   -0.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9277   -0.7952   -0.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1678   -1.6983   -1.7376 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0139   -0.2104   -0.2573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3697   -0.3491    0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5308   -1.5140   -0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2171    1.3288   -1.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7715    0.7090   -2.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7541    2.3459   -1.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4796    1.5619    0.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0348    1.0294    0.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7637   -0.8918   -1.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9102   -0.6812   -0.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3225    0.0957    0.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8404   -0.7132    1.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0190   -1.4010   -1.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6352   -1.6121   -0.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2656   -2.4954    0.2058 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