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
   -2.1282    1.2044   -1.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2318    0.8053   -0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3983   -0.2695   -0.3702 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0162   -0.1916   -0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4113    0.9463    0.0554 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8366   -1.3265   -0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1225   -1.4429   -0.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0881   -0.4363   -0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3381   -0.7644   -0.3444 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8675    0.8506    0.1018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0340    0.4350    1.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9646   -0.7358    0.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5128    1.8307   -1.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9522    1.8325   -0.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6079    0.3642   -1.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6549    1.7284    0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2644   -2.2392   -0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5232   -2.4441   -0.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4634    1.6303   -0.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3578    0.0709    1.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6074    1.2893    1.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3312   -1.5263    0.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8218   -0.4420    0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3282   -1.1694    1.8131 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