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
    1.8924   -0.3690    0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495    0.5382    0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0485    1.5622    1.1044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6028    0.3024    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5519    1.1674    0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9992   -0.8913   -0.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8490    0.2148   -0.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0732   -0.9798    1.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7443   -0.9652   -0.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3128    2.0695    0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5854    1.0424    0.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5168   -0.8948   -1.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0741   -0.9519   -0.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7138   -1.8450   -0.2393 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