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
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
-2.6124 0.3096 -0.5809 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5191 -0.3312 0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7207 -1.4151 0.7026 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1651 0.2399 0.3538 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8236 -0.7693 -0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4187 -1.8567 -0.6700 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2552 -0.5274 -0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6842 0.5839 0.4767 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3718 0.8125 0.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2038 -0.4548 -1.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2614 1.0207 -1.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0226 1.2025 -0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0244 0.3125 1.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9543 -1.2426 -0.4528 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9719 1.2990 0.8549 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7446 0.8163 0.5696 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