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
   -1.8150    0.8971   -1.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2313    0.1168   -0.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2277    0.8178    0.1999 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0867    0.3706    0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3403   -0.6896   -0.2966 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0511    1.1226    1.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3118    0.8844    1.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1189   -0.2193    0.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3663   -0.2453    1.0842 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7351   -1.2903   -0.0074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2623   -0.3418    0.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3150   -1.2252   -0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3633    0.1781   -2.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9965    1.3048   -2.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5053    1.6957   -1.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7450   -0.7884   -0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671    2.0544    1.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8812    1.6216    1.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2897   -1.6871   -0.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7054    0.5459    1.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7446   -0.9204    1.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5372   -1.0333   -1.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2698   -0.9976    0.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1296   -2.3167    0.1154 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