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
    1.7704   -0.6630   -0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9132    0.4685    0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4838    1.4669    0.8105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5474    0.4268    0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2760    1.4401    0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1767   -0.7697   -0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2266   -1.4070   -0.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528   -1.1321    0.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6175   -0.2557   -0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8050    2.2924    0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3363    1.4122    0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212   -1.7184   -0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0220   -0.8445   -1.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2797   -0.7165   -0.3013 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