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
    1.9748   -0.1955    0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6181   -0.6340    0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4080   -1.6174    1.2211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5358    0.0899   -0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3123    1.1168   -0.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9221   -0.3274    0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0943   -0.0906   -1.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2139    0.8027    0.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6854   -0.9779    0.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1532    1.6611   -1.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6706    1.4364   -1.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4208   -0.8882   -0.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8444   -0.9850    1.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4765    0.6091    0.5928 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