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
    1.8017   -0.1569   -0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6262    0.7660   -0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7105    1.9790   -0.7229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6328    0.2660    0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6526    1.0888    0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.1685    0.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2318   -0.2548    0.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5103    0.3309   -1.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4381   -1.1339   -0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5938    0.7168    0.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5861    2.1077   -0.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8770   -1.7415   -0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5409   -1.3596    1.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2793   -1.4399    0.9438 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