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
    1.9124   -0.2612   -0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7931    0.7156    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1024    1.9327    0.0570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5841    0.2967    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5468    1.2019    0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9960   -1.1282   -0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8315    0.1558    0.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6408   -1.1515    0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1695   -0.5167   -1.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3239    2.2781    0.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5985    0.9554    0.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7786   -1.2980   -0.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4808   -1.3634    0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1409   -1.8173   -0.1735 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