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
    1.6520    0.9519    0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0190   -0.3973    0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7565   -1.4017    0.0592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4182   -0.5126   -0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9951   -1.6974   -0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3122    0.6788   -0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5896    1.4766   -0.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7190    0.8810    0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1505    1.5564    0.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3758   -2.5673   -0.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0708   -1.8220   -0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7829    1.6019   -0.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8361    0.7724    0.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0955    0.4794   -0.8137 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