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
   -2.6544    0.0726   -1.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7623   -0.5026   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4451   -0.0108   -0.1497 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6767   -0.8136   -0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4810   -2.0518   -0.2982 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0334   -0.2421   -0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0957   -1.0145   -0.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4292   -0.4615   -0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4428   -1.1904   -0.6254 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5950    0.9092   -0.4802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2985   -0.0490    1.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2450    1.4807    1.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6965    0.2085   -0.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7238   -0.5937   -2.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2207    1.0270   -1.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8331   -1.5900   -0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904    0.8269   -0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9728   -2.0794   -0.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4467    1.3398   -0.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5583   -0.3634    2.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3155   -0.4149    1.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1677    1.7356    1.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7829    1.8624    0.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6599    1.9150    2.1640 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