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
Resources
cid=

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
    1.8988   -0.0528   -0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6297   -0.8227   -0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7343   -2.0595   -0.3189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6689   -0.2035   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7430   -0.9387   -0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7696    1.2512    0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2938   -0.1544    0.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7248    1.0182   -0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6380   -0.5244   -0.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7424   -0.5435    0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6531   -2.0010   -0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1370    1.8318   -0.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7969    1.6425    0.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4085    1.5567    1.2148 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