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
   -1.5008   -1.7288    1.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4256   -0.7181    0.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1829   -0.6596    0.2447 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5762    0.4993    0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0749    1.4830    0.8524 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8885    0.5788   -0.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6248    1.6443   -0.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9188    1.6842   -1.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6320    2.7253   -1.0731 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4586    0.5796   -1.7258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5588   -1.0080   -0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5059   -0.0217   -1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4814   -2.7582    1.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7684   -1.5792    2.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5127   -1.6277    2.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6408    0.2719    1.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2498   -0.3189   -0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2778    2.5397    0.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4680    0.5496   -1.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5208   -0.8318    0.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5893   -2.0616   -0.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2365   -0.5370   -2.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4874    0.5090   -1.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7582    0.7860   -1.0743 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