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
    1.9132   -0.2499   -0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    0.6474    0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0517    1.7845    0.7381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6131    0.2727    0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5625    1.1282    0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9894   -1.0492   -0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4639    0.1824   -0.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6052   -0.1576    0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6393   -1.2979   -0.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5886    0.8618    0.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3355    2.1045    0.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8697   -1.0014   -1.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1846   -1.5337   -1.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2999   -1.6917    0.3849 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