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
   -1.5072    1.4964   -1.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1660    0.3691   -0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0169   -0.2764   -0.8159 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1646   -0.3172   -0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0537    0.2509    1.0698 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3552   -0.9771   -0.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4874   -1.0738    0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8889   -0.6021    1.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0978   -0.8534    1.7409 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1719    0.1005    2.3135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3220   -0.5726   -0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5523    0.1457    0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7578    1.0223   -2.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2838    2.1561   -0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5311    2.0324   -1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0043    0.7964    0.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2456   -1.4244   -1.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2709   -1.6264   -0.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5656    0.9487    2.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0726   -1.3682    0.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5373   -1.1028   -1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4003   -0.5808    0.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8486    0.9342   -0.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3015    0.5226    1.2888 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