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
    2.0109   -0.0407   -0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7241   -0.5072    0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7842   -1.4369    1.2320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5419    0.0760    0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6320    1.0467   -0.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7852   -0.4298    0.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8838    0.1965   -1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4159    0.8483    0.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7655   -0.8393   -0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2519    1.4228   -1.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5753    1.4846   -1.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6579    0.2401    0.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9984   -1.4543    0.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6454   -0.6067    1.7233 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