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
   -2.4375    0.1070   -1.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3941   -0.7812   -0.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1913   -0.1296   -0.2935 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0212   -0.4303   -0.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0220   -1.3590   -1.7323 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540    0.2503   -0.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738    1.2353    0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6282    1.9092    0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7224    2.8479    1.3806 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8119    1.5348   -0.1015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9239   -1.5467    0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4016   -0.6220    1.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4354   -0.3714   -1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2167    0.2034   -2.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4295    1.1357   -0.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1642   -1.5669   -1.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1730   -0.0435   -1.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4947    1.5603    0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7000    1.6215    0.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7824   -2.1914    0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1625   -2.2077    1.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9391    0.2695    1.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5687   -0.3059    2.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1543   -1.1195    2.3678 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