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
    1.8199    0.8684    0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9359   -0.2735   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4690   -1.3700   -0.2648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5148   -0.1567   -0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1604    0.9535    0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3284   -1.3655   -0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8238    0.7101   -0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3603    1.7814   -0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9319    0.9186    1.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6088    1.8337    0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2206    0.9834    0.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6123   -1.2383   -1.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1946   -1.3711    0.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008   -2.2739   -0.2648 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