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
   -2.4834    1.1311   -1.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8011    0.5067   -0.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5534   -0.0332   -0.5975 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5945    0.3944    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4590    1.3152    0.8739 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9137   -0.1717   -0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9880    0.2691    0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3114   -0.2789    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4683   -1.1973   -0.7179 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4287    0.1931    0.7830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7088   -0.6095    0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0145   -1.2471    1.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9903    2.0616   -1.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5150    1.4271   -1.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6542    0.4228   -2.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7078    1.3092    0.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0578   -0.9673   -0.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8386    1.0670    1.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3136    0.2000    0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7174   -1.3823   -0.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7053   -0.2437    0.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4436   -2.2414    1.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1566   -0.6220    2.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9222   -1.3028    1.2099 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