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
   -1.6565   -0.9106   -0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9834    0.3160    0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6289    1.2624    0.9274 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4466    0.4940    0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0784    1.5827    0.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402   -0.5783   -0.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8070   -0.8952   -1.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0701   -1.8186    0.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6748   -0.9748    0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4732    2.3462    1.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405    1.7102    0.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7668   -1.1905    0.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0518   -0.1458   -1.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6233   -1.1976   -1.1354 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