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
    1.8962   -0.1565   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421    0.7100   -0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9907    1.8289   -0.8521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6269    0.2819   -0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6385    1.0699   -0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9044   -1.0476    0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7541    0.4637    0.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5779   -0.9108    0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2567   -0.7439   -0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4359    2.0424   -0.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400    0.7185   -0.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2312   -1.8343    0.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9404   -1.3884    0.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8004   -1.0338    1.6208 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