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
   -2.1211   -1.6176   -0.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4309   -0.2896   -0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1825   -0.3872    0.3202 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9516    0.0496   -0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8045    0.5366   -1.4831 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2842   -0.0289    0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3585    0.3981   -0.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6946    0.3218    0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6571    0.7505   -0.5078 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9672   -0.1871    1.4171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3093    0.5809    0.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6653    0.8127   -0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2003   -1.4011   -0.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7789   -2.1327   -1.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0238   -2.2227    0.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3268    0.1661   -1.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318   -0.4434    1.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    0.8112   -1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8711   -0.1052    1.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3976    0.0639    1.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7517    1.5294    0.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0827    1.7762    0.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3393    0.0041    0.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6122    0.8798   -1.1333 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