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
-1.9759 -0.1231 0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6601 -0.7595 -0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5655 -2.0214 -0.2411 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5305 0.0807 -0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3843 1.3708 0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8981 -0.5138 -0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0116 0.5124 1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2331 0.5551 -0.7577 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7365 -0.9182 0.2154 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5988 1.7761 0.2619 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2767 1.9755 0.1935 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8800 -1.1479 -1.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6279 0.3072 -0.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1839 -1.0937 0.7360 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