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
   -1.8260   -0.2252    1.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3863   -0.1823    0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0263   -0.1268    0.1021 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8223   -1.1013   -0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2886   -2.1266   -0.9300 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2669   -0.9566   -0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7858    0.1256    0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2574    0.2242    0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8346    1.2257    0.6585 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0633   -0.7703   -0.3708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0169    1.0091   -0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5186    0.8437   -0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5598    0.5777    1.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9752   -0.0914    2.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2597   -1.2261    1.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6848   -1.1424   -0.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8905   -1.7521   -0.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1573    0.8755    0.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0096   -0.5243   -0.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7360    1.0987   -1.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6851    1.9121   -0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9370    0.4822   -1.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7981    0.0403    0.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0194    1.8107   -0.1907 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