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
   -2.0202   -1.0130    1.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2623   -0.0563    0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2282   -0.7628   -0.3227 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1251   -0.3791   -0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3041    0.5980    0.5857 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1945   -1.0777   -0.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4639   -0.9248   -0.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2206    0.0637   -0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4910    0.0775   -0.2498 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6973    1.0270    0.6769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2485    0.5340   -0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3012    1.2642    0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8323   -2.0417    0.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0903   -0.8045    1.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5334   -0.9267    2.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8124    0.7509    0.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8321   -1.9387   -1.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0303   -1.6629   -1.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1666    1.9141    0.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7749    1.2265   -1.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7634   -0.2711   -1.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6100    2.1764   -0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1962    0.6296    0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8524    1.5974    1.1262 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