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
    2.0251   -0.1666   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6492   -0.6772   -0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5014   -1.8825   -0.4796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5527    0.1141    0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4120    1.3826    0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8817   -0.4778   -0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1400    0.5971    0.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7122   -1.0170    0.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2874    0.3117   -1.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5576    1.8417    0.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2912    1.9738    0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1966   -1.1039    0.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6765    0.2692   -0.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8621   -1.1650   -0.9989 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