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
    1.6492    0.5529   -0.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8310   -0.5680   -0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3598   -1.7271   -0.2853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4932   -0.3941    0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1429   -1.4236    0.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1087    0.9412    0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2373    1.5351   -0.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6978    0.4150   -1.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7181    0.4523   -0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6820   -2.3956    0.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1489   -1.3782    1.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8861    1.4919    1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2269    0.9025    0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8046    1.5958   -0.5188 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