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
    1.9033    0.2736    0.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7921   -0.6827    0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0743   -1.9067    0.4233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5967   -0.2858    0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5605   -1.1838    0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0009    1.1382   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6143   -0.1258    1.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6219    1.2903    0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5258    0.2918   -0.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2905   -2.2191    0.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5808   -0.9471   -0.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7042    1.1738   -0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6344    1.3605    0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1637    1.8229   -0.1413 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