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
    1.7666    0.1889   -0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6448   -0.7293   -0.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8093   -1.9520   -0.5399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6333   -0.2863    0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5633   -1.1788    0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8238    1.1704    0.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7331   -0.1601   -0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9164    0.3103   -1.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983    1.2110   -0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5033   -0.8556    0.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3962   -2.2123    0.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8460    1.6577   -0.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7524    1.3253    1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0499    1.5108    1.0500 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