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
   -1.8553   -2.1520    0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5968   -0.7458   -0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2422   -0.4295   -0.0727 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6067   -0.1890   -1.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1346   -0.2618   -2.2900 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0293    0.1456   -0.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5195    0.2211    0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9127    0.5483    0.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3672    0.6170    1.6542 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7931    0.7958   -0.5445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5418    0.2281    0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2372    1.6196   -0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1903   -2.3662    1.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8999   -2.2901    0.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6615   -2.8738   -0.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8131   -0.7593   -1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6458    0.3238   -1.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8986    0.0419    1.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5793    1.4368   -0.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5672   -0.0237   -0.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4785    0.1641    1.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1694    2.2017   -0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6282    2.1329    0.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6055    1.6144   -1.1217 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