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
   -1.8112   -0.5727    0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8686    0.5732    0.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3483    1.7345    0.3783 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5658    0.4210    0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3762    1.4563    0.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1199   -0.9512    0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6538   -0.2526   -0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3329   -1.4569   -0.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1641   -0.8665    1.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9824    2.4742    0.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4485    1.3753    0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0186   -1.3624   -0.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4796   -1.5813    1.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1878   -0.9908    0.6699 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