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
    1.8086    0.5285    0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9165   -0.6200   -0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3470   -1.7603   -0.3933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5263   -0.4012   -0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3728   -1.3895   -0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0922    0.9485    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5496    1.3351   -0.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6691    0.8766    1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8601    0.2494   -0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9546   -2.3666   -0.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4228   -1.1997   -0.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3647    1.0065    1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0100    1.0461   -0.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4075    1.7467   -0.0948 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