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
    1.9697    0.2419   -0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7743   -0.5677    0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8790   -1.7351    0.6373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5347   -0.0025    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6728    1.2123   -0.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7164   -0.8210    0.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1125    0.9795    0.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8494   -0.4349   -0.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8655    0.7950   -1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1613    1.8501   -0.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6584    1.6792   -0.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1121   -1.2483   -0.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4370   -1.6958    1.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4802   -0.2525    0.9164 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