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
   -1.9306   -0.0288    1.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2735   -0.0306    0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0946   -0.8033    0.3128 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1915   -0.2321    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1436    0.9743   -0.2238 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3725   -1.0563    0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6069   -0.7429    0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1466    0.5328   -0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4322    0.6893   -0.4821 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4504    1.6930   -0.5791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2134   -0.5799   -0.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4427    0.3035   -0.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3390   -0.6109    2.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0835    0.9657    1.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9352   -0.5220    1.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0278    1.0180   -0.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2143   -2.1447    0.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3727   -1.5549    0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7745    2.5763   -0.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4535   -1.6206   -0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6980   -0.4608   -1.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2766    1.1457   -1.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6529    0.7677    0.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2841   -0.2785   -1.2855 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