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
    1.6911   -0.8243   -0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9556    0.4505   -0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5122    1.5100   -0.6506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4694    0.4673   -0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1358    1.5921   -0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1929   -0.7416    0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7687   -1.0980    1.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1459   -1.6000   -0.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7262   -0.7507   -0.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1912    1.6421   -0.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6517    2.5066   -0.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8182   -1.6448   -0.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0786   -0.8712    1.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2618   -0.6379    0.1181 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