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
    1.8747    0.1800    0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6903   -0.6594    0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677   -1.7469    1.0231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6619   -0.2595    0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6672   -1.0309    0.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8291    1.0285   -0.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1062    0.8964    0.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7269   -0.5003   -0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501    0.6814   -0.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5707   -1.9571    0.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6803   -0.7108    0.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8837    1.2649   -0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2877    0.9466   -1.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3352    1.8670   -0.0621 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