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
   -2.0083    1.7176   -0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4820    0.4560   -0.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1805    0.2255   -0.2958 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9438    0.2092   -1.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7668    0.4101   -2.3347 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2811   -0.0294   -0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5021   -0.2442    0.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8396   -0.4798    1.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9970   -0.6797    2.4546 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9585   -0.4985    0.4271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3858   -0.7306   -0.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6268   -1.0628    0.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3887    2.5606   -0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0560    1.9297   -0.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9233    1.7548    0.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4261    0.6122   -1.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1198   -0.0306   -1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6443   -0.2367    1.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8765   -0.1562    0.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3563   -0.5899   -1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9076   -1.6089   -1.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3670   -0.3655    1.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1035   -2.0653    0.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7176   -1.0975    1.4604 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