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
   -1.8275   -0.2086   -0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8959    0.2961    0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3239    0.8321    1.6353 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5293    0.1638    0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3736    0.5965    1.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0763   -0.4560   -0.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0038   -1.2820   -0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7857    0.3589   -0.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3729   -0.0253   -1.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9689    1.0512    2.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4417    0.4972    1.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9384   -1.1115   -0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3724   -1.0798   -1.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5091    0.3675   -1.4981 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