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
    1.6513   -0.8539    0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7912   -0.1414   -0.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    0.0400   -1.8223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5260    0.3582   -0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2291    0.9696   -1.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0234    0.1465    1.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0743   -1.7345   -0.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0836   -1.2689    1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4665   -0.1732    0.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8550    1.1154   -2.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2070    1.3445   -0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4394   -0.8978    1.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8424    0.8503    1.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1586    0.2448    1.7506 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