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
    1.9161   -0.2767    0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8058    0.6077   -0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1638    1.6870   -0.8369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5856    0.2773   -0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5053    1.1193   -0.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0370   -0.9881    0.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4854   -0.6080   -0.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6271    0.2922    0.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5823   -1.1740    0.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5807    0.9037   -0.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2259    2.0425   -1.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0253   -0.7963    0.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2620   -1.7559   -0.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3589   -1.3308    1.2775 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