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
   -2.0570    1.0702   -1.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4357   -0.1586   -0.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3246    0.1096   -0.0729 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9187   -0.4097   -0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0371   -1.1292   -1.3758 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0949   -0.1744    0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2515   -0.7147    0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4585   -0.5158    0.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5257   -1.0431    0.5140 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4438    0.2581    2.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4906   -0.9335   -0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0940   -0.1354    0.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9779    1.8888   -0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5791    1.3745   -2.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1402    0.9311   -1.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1168   -0.8180   -1.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0011    0.4395    1.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3356   -1.3437   -0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2680    0.7539    2.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2826   -1.2599   -0.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0545   -1.8529    0.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5118   -0.2416    1.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1418    0.9218    0.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1281   -0.5312    1.1303 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