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
    1.7323   -0.6226   -0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7116    0.3214   -0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9503    1.0906   -1.6734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5945    0.3858   -0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5168    1.2274   -0.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8516   -0.5462    1.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9776   -1.3979   -0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6823   -0.0709    0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3876   -1.1540    0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3371    1.8991   -1.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4897    1.2667   -0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0894   -0.3901    1.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6851   -1.5647    0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8773   -0.4445    1.4383 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