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
    1.8183   -0.0215    0.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8403    0.2611   -0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1895    0.6502   -1.7736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5701    0.0762   -0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4530    0.3226   -1.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0277   -0.3844    0.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8070   -0.1472   -0.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5240   -0.8835    1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8860    0.8843    1.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5187    0.2044   -1.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1457    0.6590   -2.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4586   -1.3132    1.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0837   -0.6608    0.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8075    0.3528    1.7773 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