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
    1.9288    0.0052    0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7173   -0.8093   -0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8942   -2.0483   -0.1299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -0.2176   -0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6286   -1.0028   -0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8684    1.2251    0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8344   -0.5885    0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7885    0.5313    1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9681    0.7761   -0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6106   -0.5658   -0.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4469   -2.0668   -0.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2441    1.6202   -0.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7087    1.3422    0.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0162    1.7990    0.4209 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