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
    1.9060   -0.1787    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7289    0.6841    0.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9798    1.8123    0.8212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6366    0.2590    0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6149    1.0844    0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9235   -1.0748   -0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5356   -0.3172    0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5946   -1.1201   -0.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5667    0.3424   -0.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4224    2.0660    0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6206    0.7419    0.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9920   -1.3566   -0.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7916   -1.0596   -1.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3101   -1.8831   -0.0254 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