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
    1.9806    0.0845    0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6862   -0.6586    0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6348   -1.9041    0.2046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5501    0.0383   -0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4879    1.3455   -0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8170   -0.7303   -0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1079    0.6976   -0.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9034    0.7014    1.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8313   -0.6099    0.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4624    1.8286   -0.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3393    1.9691   -0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6234   -1.6761   -0.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5075   -0.1379   -1.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2814   -0.9480    0.5860 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