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
   -1.7787   -1.1279    1.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2302   -0.6635    0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2793    0.3538    0.3771 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0608    0.2183    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3536   -0.8908   -0.4374 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9971    1.3127    0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2530    1.3499   -0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0915    0.3175   -0.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3288    0.6032   -0.9221 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7308   -0.9626   -1.0468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3160   -0.3535   -0.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2646    0.7013   -0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0946   -2.1928    1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5895   -0.4596    1.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9065   -1.1115    2.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6799   -1.5347   -0.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5881    2.2772    0.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7476    2.3330    0.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4204   -1.6956   -0.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7972   -0.1476   -1.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8952   -1.2957   -0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2379    0.2790    0.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5716    1.2635   -1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9304    1.4265    0.4007 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