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
    1.8283   -0.4944   -0.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7061    0.4620   -0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9042    1.4188   -1.4314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5740    0.3160    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5087    1.2033   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8874   -0.7835    0.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5130   -0.1644    0.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4269   -1.5121   -0.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345   -0.5387   -1.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3404    2.0364   -0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4673    1.1269    0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0832   -0.3013    1.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980   -1.5226    1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8541   -1.2464    0.6501 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