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
1.7639 -0.7396 -0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9620 0.3867 0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5394 1.3127 1.0135 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4818 0.4077 0.1927 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1836 1.4196 0.6736 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1922 -0.6620 -0.5297 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5267 -0.9246 -1.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8380 -0.5616 -0.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4860 -1.6481 0.4191 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2437 1.4725 0.5478 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7044 2.2308 1.2127 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5766 -0.2092 -1.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6101 -1.5699 -0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1234 -0.9149 0.0562 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