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
1.9948 0.3911 0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8035 -0.4628 0.2535 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9579 -1.6451 0.6366 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5414 -0.0091 -0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7961 1.2092 -0.5002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6878 -0.9635 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9123 1.2773 -0.4456 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2580 0.6709 1.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8489 -0.2654 -0.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7976 1.4915 -0.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0070 1.9255 -0.5958 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2293 -0.7745 0.9666 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4188 -0.8403 -0.7962 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2975 -2.0049 0.0369 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