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
   -1.8419   -1.3774   -0.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3858    0.0456   -0.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0043   -0.0209   -0.3153 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249    0.6157   -1.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4539    1.2701   -2.0931 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3662    0.5236   -0.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8696   -0.1509    0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3124   -0.1949    0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1049    0.4065   -0.4752 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8621   -0.9165    1.3662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1107    0.6363    0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5836    0.6944    0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8773   -1.4444   -1.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2124   -1.7184   -1.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5749   -2.0607    0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6663    0.6534   -1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0091    1.0441   -1.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2305   -0.6727    0.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7865   -1.3138    1.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8918    0.0572    1.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7335    1.6734    0.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1099    0.7260    1.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0266   -0.1210   -0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9011    1.6457   -0.0463 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