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
    1.6275    1.6830   -0.9008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2672    0.2599   -0.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0850    0.0682   -0.2869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8164   -0.8097   -1.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709   -1.4081   -1.9727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2497   -1.0422   -0.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8693   -0.3900    0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3010   -0.5984    0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9182   -1.4031   -0.4108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9253    0.1024    1.3394 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1417   -0.0991    0.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5927   -0.0004    0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9016    1.9814   -1.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6155    2.3784   -0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6299    1.6356   -1.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5981   -0.3755   -1.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7447   -1.7428   -1.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2969    0.2973    0.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9245   -0.0672    1.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9931    0.6284    1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9675   -1.1225    1.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0837    0.9089    0.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1705   -0.8666    0.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7128   -0.0179   -0.8544 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