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
    1.7639   -0.7396   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9620    0.3867    0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5394    1.3127    1.0135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4818    0.4077    0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1836    1.4196    0.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1922   -0.6620   -0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5267   -0.9246   -1.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8380   -0.5616   -0.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860   -1.6481    0.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2437    1.4725    0.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7044    2.2308    1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5766   -0.2092   -1.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6101   -1.5699   -0.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1234   -0.9149    0.0562 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