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
   -2.0069   -0.3508   -1.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4792    0.1043   -0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1858   -0.3955   -0.1868 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616    0.3240   -0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8912    1.5675   -0.1831 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2400   -0.3328    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3381    0.3888    0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -0.2375    0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7177   -1.4835    0.2693 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8124    0.4860    0.2742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4490   -0.3298    0.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7881    0.3130    0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1518   -0.4848   -2.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6795    0.4060   -2.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5052   -1.3422   -1.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4178    1.2203   -0.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3012   -1.4272    0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2752    1.4629    0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7152    0.0892    0.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -1.4378    0.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1824   -0.0417    1.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7275    0.9828   -0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5879   -0.4446    0.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1388    0.9635    1.2581 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