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
    1.9948    0.3911    0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035   -0.4628    0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9579   -1.6451    0.6366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5414   -0.0091   -0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7961    1.2092   -0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6878   -0.9635    0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9123    1.2773   -0.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2580    0.6709    1.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8489   -0.2654   -0.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7976    1.4915   -0.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0070    1.9255   -0.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2293   -0.7745    0.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4188   -0.8403   -0.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2975   -2.0049    0.0369 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