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
-2.3721 0.8451 0.3128 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7708 -0.4759 0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5939 -1.4205 0.2398 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3947 -0.9077 0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6624 0.0773 0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4748 1.3100 0.2150 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0481 -0.3924 0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0705 0.4482 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7468 0.9831 1.3703 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3188 0.8417 -0.3076 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7801 1.7106 0.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1978 -1.5992 0.9995 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2743 -1.5880 -0.7682 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2954 -1.4423 -0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8243 1.5122 0.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0739 0.0977 -0.0750 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