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
    1.9346    0.1211   -0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7057   -0.6471   -0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7588   -1.8951    0.1139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5528    0.0380    0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5674    1.3427   -0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7549   -0.7580    0.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8008    0.8148   -1.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7677   -0.5733   -0.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    0.7006    0.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3156    1.9070   -0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5077    1.8730    0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8423   -1.6300   -0.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6027   -1.1607    1.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6631   -0.1332    0.3427 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