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
    1.7908   -0.5494    0.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8989    0.5665    0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4368    1.6780   -0.2556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5388    0.3974   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888    1.4178   -0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1084   -0.9237    0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5491   -1.3894   -0.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -0.2693    0.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692   -0.8375    1.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8968    2.3924   -0.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3646    1.3130   -0.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6378   -0.9249    1.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3743   -1.7241    0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8821   -1.1466   -0.4654 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