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
    1.9982   -0.0601    0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7058   -0.4525    0.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6236   -1.1888    1.6093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5274    0.0218   -0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4789    0.7960   -1.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8646   -0.3401    0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7831   -0.7226    0.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2396    1.0238    0.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0219   -0.1890   -1.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3672    1.1704   -1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4860    1.0942   -1.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4180   -0.9198   -0.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4141    0.6362    0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7880   -0.8697    1.4965 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