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
   -1.9759   -0.1231    0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6601   -0.7595   -0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5655   -2.0214   -0.2411 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5305    0.0807   -0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3843    1.3708    0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8981   -0.5138   -0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0116    0.5124    1.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2331    0.5551   -0.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7365   -0.9182    0.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5988    1.7761    0.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2767    1.9755    0.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8800   -1.1479   -1.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6279    0.3072   -0.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1839   -1.0937    0.7360 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