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
   -1.8942    0.9704   -1.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3212    0.2219   -0.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1683   -0.5145   -0.8455 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0843   -0.2574   -0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720    0.6640    0.5900 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2581   -0.9967   -0.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4690   -0.8863   -0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0006    0.0141    0.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3740    0.8897    1.4592 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3718   -0.0589    1.1659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3866   -0.6501    0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5200    0.2229    0.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9792    1.1450   -1.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7432    0.3487   -2.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4032    1.9617   -1.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0279    0.9644    0.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0748   -1.7903   -1.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2090   -1.6121   -0.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7928    0.5625    1.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0191   -1.2230    0.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7760   -1.3868   -0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1687    1.2581    0.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2898    0.3135   -0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0088   -0.1608    1.5138 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