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
   -2.0157   -0.0772   -0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6914    0.5642   -0.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6948    1.6946   -1.0260 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5598   -0.0315   -0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5864   -1.2064    0.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8283    0.6671   -0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8108    0.7018   -0.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2639   -0.7528   -1.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0675   -0.6772    0.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -1.7453    0.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4999   -1.7081    0.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6361    0.3973    0.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1463    0.4106   -1.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6169    1.7629   -0.3548 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