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
    1.8721    0.0093   -0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6621   -0.8119   -0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7702   -1.9993   -0.6446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6309   -0.2449   -0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7180   -0.9595   -0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7615    1.1599    0.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8064    0.8479   -0.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7828   -0.5944   -0.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8976    0.4567    0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7129   -0.5409   -0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6160   -1.9947   -0.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5783    1.6647   -0.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9323    1.2476    1.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1587    1.7595    0.1979 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