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
   -2.0477   -1.4013    1.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5655   -0.7304    0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2411   -0.3020    0.0751 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7746   -0.8030   -0.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4262   -1.6858   -1.5701 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1533   -0.3186   -0.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4900    0.5978    0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8587    1.0671    0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1501    1.9415    1.1366 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8745    0.5655   -0.5176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5402    0.3573   -0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1660    1.1051   -1.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5820   -0.8812    2.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1242   -1.2582    1.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7775   -2.4805    1.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6147   -1.5169   -0.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8708   -0.7624   -1.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7437    1.0102    0.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8117    0.5108   -0.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6334    1.0575    0.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5263   -0.1046   -0.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0896    1.3546   -1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7128    2.0847   -1.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5327    0.5929   -2.5029 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