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
    1.7627    0.1431    0.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8888   -0.4516   -0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3937   -1.2540   -1.1528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5188   -0.1762   -0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2321   -0.7286   -1.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1653    0.7387    0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2313    1.0908    0.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6016   -0.5732    0.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2324    0.2186    1.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2961   -0.5625   -1.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7699   -1.4028   -2.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4631    1.2447    1.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7528    1.5399    0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9124    0.1731    1.1544 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