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
    1.8958    0.3240   -0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7985   -0.6709   -0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1401   -1.8706   -0.3176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6119   -0.3083   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5204   -1.2475   -0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0247    1.0909    0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894    0.3174   -1.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6746   -0.0416    0.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5827    1.3147    0.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2319   -2.2675   -0.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5626   -1.0143    0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9970    1.0814    0.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3303    1.6549    0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2024    1.6374   -0.7624 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