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
   -2.2992   -0.3826    1.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2828    0.3555    0.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3605   -0.5073    0.0528 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0053   -0.3510    0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3138    0.5443    1.1699 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9868   -1.2204   -0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2717   -1.2714   -0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0890   -0.4298    0.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3817   -0.6105    0.7388 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7024    0.6058    1.5437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9842    1.2428   -0.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8532    0.4471   -1.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2609    0.1965    1.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4752   -1.4092    1.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0252   -0.3356    2.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7437    1.0536    1.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909   -2.0104   -0.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8624   -2.0418   -0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1366    1.5289    1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5687    1.9880    0.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2304    1.7941   -0.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7684    1.0249   -1.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3282    0.3210   -2.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1598   -0.5324   -0.8723 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