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
   -2.1452   -1.8583    0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5329   -0.6881   -0.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3590   -0.2156    0.2072 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8884   -0.2515   -0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8936   -0.7375   -1.5879 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1004    0.2261    0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2429    0.1639   -0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5007    0.6414    0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5795    0.5682   -0.4464 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5308    1.1736    1.4637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4751    0.4527   -0.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0604    1.0473    0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4624   -1.6600    1.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3761   -2.6575    0.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9579   -2.2496   -0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2302   -1.0553   -1.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0613    0.6318    1.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2510   -0.2482   -1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3913    1.5712    1.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9060    1.2479   -1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2839    0.1471   -1.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4261    0.3338    1.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3261    1.7065    1.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8985    1.7099    0.2684 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