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
    1.7449   -0.6379   -0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8534    0.4724   -0.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2370    1.4915   -1.1258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5388    0.4219   -0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3776    1.3942   -0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0267   -0.7561    0.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7863   -0.2501   -0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6025   -1.4299   -0.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4961   -1.1112    0.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001    1.3247   -0.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0235    2.2652   -0.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0835   -0.6305    0.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3861   -0.8439    1.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8837   -1.7102    0.1128 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