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
    1.8706   -0.3872   -0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8761    0.2957    0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3387    1.0598    1.2738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5372    0.0613    0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9823   -0.7449   -0.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5058    0.7503    1.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5890   -1.4410   -0.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8700   -0.4592    0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9412    0.2162   -1.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3120   -1.2853   -1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0418   -0.9129   -0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2898    1.8510    0.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5573    0.5246    0.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2594    0.4718    2.1151 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