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
   -2.2686    0.0548   -1.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5474   -0.3859   -0.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2998    0.1890   -0.4463 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8423   -0.5911   -0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6595   -1.8435   -0.5492 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1774   -0.0765   -0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1993   -0.8958   -0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5439   -0.3737   -0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5276   -1.1458   -0.1099 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.9936    0.0174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4779   -0.1387    0.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8687    1.2927    0.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9228   -0.5550   -2.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3401   -0.2016   -1.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2088    1.1338   -2.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4427   -1.4851   -0.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3333    0.9738   -0.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622   -1.9678   -0.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6770    1.3036    0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4010   -0.7571    0.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0575   -0.5034    1.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9354    1.3435    1.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3040    1.7376    1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7114    1.8985   -0.1962 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