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
   -2.1767   -1.0605   -0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2331   -0.0532    0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0776   -0.7129    0.5727 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1623   -0.3816    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1108    0.5266   -0.8211 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3827   -1.0511    0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5962   -0.9173    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0726    0.0290   -0.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3428    0.0117   -1.2156 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3499    0.9524   -1.6770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9797    0.6048    1.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1971    1.2766    0.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6346   -1.9997   -0.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0661   -1.2555    0.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6131   -0.6798   -1.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0675    0.7452   -0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2153   -1.8517    1.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3428   -1.6058    0.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6986    1.8897   -1.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3248   -0.1518    2.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4075    1.3957    1.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0281    1.2937    1.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9588    2.2989    0.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5092    0.6966   -0.1797 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