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
    1.9037    0.0972    0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7207   -0.7808    0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9557   -1.9697    0.7415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6228   -0.2630    0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6567   -1.0449    0.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8451    1.1450   -0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7173    0.7813   -0.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0768    0.7403    1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8214   -0.5045    0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6426   -0.6377    0.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5635   -2.0849    0.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8882    1.2699   -0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8024    1.7548    0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    1.4969   -0.9530 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