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
    1.8079    0.1796    0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228    0.1771   -0.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    0.3593   -1.8580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5832   -0.0410   -0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4355   -0.0403   -1.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0364   -0.2565    1.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4864    0.8350    1.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7674    0.6252    0.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0624   -0.8508    0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1074    0.1141   -2.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4691   -0.1970   -1.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8050    0.5051    1.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2286   -0.1497    1.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974   -1.2601    1.1036 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