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
   -2.1182   -1.3527   -0.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5541   -0.6568    0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3410   -0.0481   -0.1465 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8637   -0.4616    0.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7873   -1.3766    1.2890 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1451    0.1201    0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2396   -0.3227    0.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5549    0.2180    0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5829   -0.2202    0.9191 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7094    1.2371   -0.6002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5572    0.3068    0.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9711    1.3793   -0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5414   -1.1362   -1.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1033   -2.4646   -0.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1622   -1.0226   -1.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3829   -1.4385    1.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2639    0.9052   -0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1807   -1.1201    1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4513    1.9453   -0.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4617   -0.2717    1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1940    0.7824    1.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3501    2.2927   -0.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0069    1.6928    0.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0348    1.0129   -1.2118 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