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
    1.1798   -0.7428   -1.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4347   -0.8425   -0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4553   -1.9263    0.3404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3180    0.2472    0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3586    1.3984   -0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0311    0.0793    1.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5246   -0.9086   -2.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6460    0.2755   -1.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9660   -1.5109   -1.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9262    2.2420    0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1406    1.5909   -1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4281    1.0252    1.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3587   -0.3315    2.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9264   -0.5958    1.4493 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