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
    1.9243    0.0129   -0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6581    0.8086   -0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6997    2.0715   -0.2849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6440    0.1969   -0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7087    0.9532   -0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7621   -1.2690    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431    0.6698    0.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8307   -0.8287    0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1455   -0.2686   -1.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7276    0.5615   -0.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6667    2.0443   -0.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7317   -1.6755   -1.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7673   -1.5388    0.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0067   -1.7380    0.6313 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