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
   -2.1137    1.9832   -1.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7492    0.8068   -0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4755    0.3529   -0.5606 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6398    0.3310    0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5764    0.7273    1.4031 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9178   -0.1450   -0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9870   -0.1633    0.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2584   -0.6524   -0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3428   -1.0532   -1.2528 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4007   -0.6784    0.7166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7180   -0.3400   -0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3694   -1.5140    0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6667    2.9178   -0.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2268    2.0977   -1.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8249    1.8265   -2.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7561    1.1435    0.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9668   -0.4891   -1.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9329    0.1793    1.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1056   -1.3859    0.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7133   -0.6111   -1.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7216    0.0459   -0.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8843   -2.4200    0.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2852   -1.7243    0.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6232   -1.2353    1.6198 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