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
   -2.2011    1.6898    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5533    0.4230    0.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3931    0.1966   -0.0342 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8404    0.1644    0.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8650    0.3411    1.8402 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0868   -0.0631   -0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2118   -0.0759    0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4679   -0.3027   -0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584   -0.3225    0.4923 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4923   -0.5041   -1.5071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4845   -0.7643    0.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9057   -1.0263   -0.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2775    1.7479    0.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6280    2.5367    0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1938    1.7306   -0.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2692    0.5465    1.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0986   -0.2215   -1.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2237    0.0760    1.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901   -0.4905   -2.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9692   -1.6617    1.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3830   -0.6158    1.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9257   -1.4647   -0.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2169   -1.8106   -1.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8339   -0.1290   -1.4424 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