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
   -1.9666    0.1040   -0.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7057   -0.6424   -0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7192   -1.8620   -0.6910 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -0.0093    0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5008    1.2558    0.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8063   -0.7379    0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8545   -0.5271   -0.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9167    0.9015   -1.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1100    0.6586    0.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4339    1.8105    0.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4185    1.7278    0.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6953   -1.7994    0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4523   -0.2682    0.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3105   -0.6119   -0.7907 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