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
    1.9867    0.0758   -0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5718    0.1120   -0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3667    0.2721   -2.0158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5212   -0.0331    0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2987   -0.1995    1.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9150    0.0071   -0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6877   -0.1222   -1.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2568    0.9556    0.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0689   -0.8272    0.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1307   -0.3033    2.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400   -0.2251    1.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6561   -0.1888    0.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9950   -0.7825   -1.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1621    1.0045   -0.7939 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