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
    1.9506    0.4299    0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8487   -0.5073   -0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1310   -1.7213   -0.2620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5372   -0.0750   -0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8083    1.1890    0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6543   -1.0099   -0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7179    1.1694    1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8405   -0.1484    0.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1637    1.0102   -0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0491    1.9372    0.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8382    1.5064    0.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5780   -1.9357    0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5711   -1.2976   -1.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6163   -0.5468   -0.0791 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