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
   -0.9684    0.0857    2.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1103    0.0271    1.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0383    0.4049    0.4457 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7618   -0.4241   -0.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3511   -1.5956   -0.5442 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9675    0.0625   -1.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6560   -0.7042   -1.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8311   -0.2263   -2.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2216    0.9574   -2.4091 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5586   -1.0357   -3.4139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2859    0.8172    0.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5944    0.3419    1.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7819    1.0975    3.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1877   -0.6132    2.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9248   -0.2580    3.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3104   -1.0523    0.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2683    1.0856   -0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3220   -1.7259   -2.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4721   -0.7446   -3.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2966    0.7881   -0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1737    1.8827    0.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3907    0.9929    0.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7924   -0.7254    1.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6314    0.5618    2.3177 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