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
1.7556 0.5613 -0.4164 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7579 -0.5466 -0.5957 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0258 -1.5807 -1.2470 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5404 -0.3681 0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4481 -1.3077 -0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8944 0.8442 0.8015 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4258 1.3837 -1.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7453 0.1392 -0.7108 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8184 0.8399 0.6594 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1891 -2.1904 -0.6733 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4121 -1.1738 0.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7282 1.3405 0.2723 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2401 0.5038 1.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0763 1.5548 0.9056 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