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
    1.7556    0.5613   -0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7579   -0.5466   -0.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0258   -1.5807   -1.2470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5404   -0.3681    0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4481   -1.3077   -0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8944    0.8442    0.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4258    1.3837   -1.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7453    0.1392   -0.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8184    0.8399    0.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1891   -2.1904   -0.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4121   -1.1738    0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7282    1.3405    0.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2401    0.5038    1.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0763    1.5548    0.9056 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