Monomers

Hex-5-ene-2,4-dione

Identifiers

IUPAC name
hex-5-ene-2,4-dione
InchI
InChI=1S/C6H8O2/c1-3-6(8)4-5(2)7/h3H,1,4H2,2H3
InchI Key
MSLCOWHBLCTBOW-UHFFFAOYSA-N
SMILES
CC(=O)CC(=O)C=C
Canonical SMILES
CC(=O)CC(=O)C=C
Isomeric SMILES
CC(=O)CC(=O)C=C
Resources
cid=

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C6H8O2
Heavy Atom Count
8
Molecular Weight
112.128
Exact Molecular Weight
112.0524
Valence Electrons
44
Radical Electrons
0
tPSA
34.14
MolLogP
0.7206
H Bond Acceptors
2
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
0
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
0

MOL File


     RDKit          3D

 16 15  0  0  0  0  0  0  0  0999 V2000
    2.3297    0.4139    0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0239    0.7622   -0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6549    1.9343   -0.1232 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1742   -0.2016   -1.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5623   -1.1214   -0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0972   -2.2820    0.0519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7987   -0.7782    0.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3936    0.4091    0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1791    0.2655    1.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0351    1.2937    0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7980   -0.4750   -0.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5650    0.3466   -1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7923   -0.7881   -1.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2745   -1.5330    1.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3318    0.5766    0.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9639    1.1775   -0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  3
  1  9  1  0
  1 10  1  0
  1 11  1  0
  4 12  1  0
  4 13  1  0
  7 14  1  0
  8 15  1  0
  8 16  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers