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
   -1.9625   -0.4408    1.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4008   -0.3480    0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0017   -0.1820    0.3385 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8861   -1.0963   -0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3790   -2.1106   -0.7609 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3266   -0.9053   -0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8732    0.1507    0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3028    0.2991    0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0565   -0.5799   -0.1733 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9379    1.3879    0.9331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0305    0.7536   -0.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4996    0.5911   -0.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8641   -1.4931    2.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3779    0.1666    2.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0295   -0.1334    1.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6333   -1.3063   -0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9502   -1.6532   -0.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2737    0.9212    0.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8616    1.6249    0.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7720    1.7142    0.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5494    0.8383   -1.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0027    1.3864   -0.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8183    0.7874   -1.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9089   -0.3725   -0.3449 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