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
   -1.6826   -1.5776   -0.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3416   -0.1846   -0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0428   -0.0406   -0.2465 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7564    0.8901   -1.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1616    1.6011   -1.8583 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1903    1.0119   -0.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8110    0.2702    0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2376    0.3681    0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9260    1.1908   -0.2993 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9011   -0.4081    1.2926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0665    0.1809    0.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5478    0.1195    0.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7494   -1.5844   -1.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0896   -1.7477   -1.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   -2.3506   -0.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6905    0.5173   -1.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7454    1.7301   -1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2611   -0.4647    0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8894   -0.6243    1.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7779   -0.4859    1.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.2265    1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0279    0.9857    1.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7329    0.1923   -0.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9892   -0.8161    1.0056 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