Monomers
3-Methyl-3-buten-2-one
Identifiers
IUPAC name
3-methylbut-3-en-2-one
InchI
InChI=1S/C5H8O/c1-4(2)5(3)6/h1H2,2-3H3
InchI Key
ZGHFDIIVVIFNPS-UHFFFAOYSA-N
SMILES
CC(=O)C(=C)C
Canonical SMILES
CC(=C)C(=O)C
Isomeric SMILES
CC(=C)C(=O)C
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C5H8O
Heavy Atom Count
6
Molecular Weight
84.118
Exact Molecular Weight
84.0575
Valence Electrons
34
Radical Electrons
0
tPSA
17.07
MolLogP
1.1515
H Bond Acceptors
1
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
14 13 0 0 0 0 0 0 0 0999 V2000
1.6492 0.5529 -0.7918 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8310 -0.5680 -0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3598 -1.7271 -0.2853 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4932 -0.3941 0.2821 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1429 -1.4236 0.7324 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1087 0.9412 0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2373 1.5351 -0.5658 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6978 0.4150 -1.8936 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7181 0.4523 -0.4423 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6820 -2.3956 0.6988 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1489 -1.3782 1.1543 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8861 1.4919 1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2269 0.9025 0.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8046 1.5958 -0.5188 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 2 3
4 6 1 0
1 7 1 0
1 8 1 0
1 9 1 0
5 10 1 0
5 11 1 0
6 12 1 0
6 13 1 0
6 14 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers