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
    1.9082    0.2800    0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8343   -0.6480   -0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1816   -1.8099   -0.3716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5600   -0.2770   -0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4763   -1.1518   -0.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0669    1.0702    0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1041    0.1500    1.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8777   -0.0117   -0.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6686    1.3275    0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5228   -0.9598   -0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1670   -2.1679   -0.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8081    1.3997   -0.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2868    1.8139    0.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6866    0.9848    1.2352 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