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
    1.8846   -0.3577   -0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8137    0.5188    0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2030    1.5008    1.1207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5920    0.3040    0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4786    1.1226    0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0125   -0.8400   -0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9062   -1.2739    0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6630   -0.6914   -1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8555    0.1603   -0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1955    1.9819    1.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5550    1.0209    0.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5204   -0.5035   -1.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2092   -1.5273   -0.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7627   -1.4155   -0.0425 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