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
   -2.1928   -0.0964    1.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4796   -0.1244    0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1621    0.3163    0.5753 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9277   -0.4892    0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6778   -1.6607   -0.1038 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2903    0.0188    0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3508   -0.7096    0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6841   -0.1489    0.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6899   -0.8526    0.0247 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8855    1.1534    0.7124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2202    0.6706   -0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5978    0.1402   -0.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5519   -0.6846    2.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1501   -0.6538    1.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2973    0.9172    2.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4695   -1.1793    0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4317    1.0349    0.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2098   -1.7185   -0.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7251    1.6904    0.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2324    1.7560   -0.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6449    0.5600   -1.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7016   -0.9365   -0.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8520    0.2626   -1.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3205    0.7343   -0.2205 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