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
    1.8868   -0.1748    0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7282    0.7472    0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9420    1.9818    0.1446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6320    0.2770   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6013    1.1571   -0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9192   -1.1798   -0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5630   -1.2346    0.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4700    0.0253    1.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5595    0.0026   -0.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6259    0.8348   -0.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4100    2.2171   -0.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1901   -1.7300   -0.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7943   -1.5763    1.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9767   -1.3475   -0.3961 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