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
   -1.8313   -1.6794    0.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4535   -0.2772    0.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0312   -0.2371    0.5156 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6516    0.0142   -0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0481    0.1987   -1.6911 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0990    0.0501   -0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7809    0.2862   -1.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2428    0.3228   -1.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8410    0.1239   -0.6533 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9726    0.5653   -2.8690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9049    0.7547    1.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3938    0.7482    1.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1918   -2.3755    0.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5513   -1.8068    2.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8967   -1.9064    0.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8264   -0.0875   -0.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6313   -0.1168    0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2427    0.4529   -2.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9454    0.2490   -2.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6054    1.7473    1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3281    0.6016    2.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8700   -0.2037    1.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5993    1.0002    2.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8755    1.5753    1.1608 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