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
   -1.9924   -0.0968   -0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6076   -0.6231   -0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4590   -1.8002   -0.7826 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5409    0.1247    0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4135    1.3513    0.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8696   -0.5288    0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1921    0.3117   -1.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6780   -0.9388   -0.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1743    0.6824    0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5360    1.8579    0.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2886    1.8822    0.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8581   -1.3673    0.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9614   -1.0169   -0.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7073    0.1618    0.2453 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