Monomers
Allyl acetate
Identifiers
IUPAC name
prop-2-enyl acetate
InchI
InChI=1S/C5H8O2/c1-3-4-7-5(2)6/h3H,1,4H2,2H3
InchI Key
FWZUNOYOVVKUNF-UHFFFAOYSA-N
SMILES
CC(=O)OCC=C
Canonical SMILES
CC(=O)OCC=C
Isomeric SMILES
CC(=O)OCC=C
Resources
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C5H8O2
Heavy Atom Count
7
Molecular Weight
100.117
Exact Molecular Weight
100.0524
Valence Electrons
40
Radical Electrons
0
tPSA
26.3
MolLogP
0.7355
H Bond Acceptors
2
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
15 14 0 0 0 0 0 0 0 0999 V2000
2.7400 0.2938 0.8267 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6420 -0.2042 -0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9762 -0.7933 -1.1001 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3089 -0.0764 0.2371 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7357 -0.5559 -0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0205 -0.1866 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9159 0.5973 -0.4628 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4201 -0.5238 1.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3885 0.8983 1.6748 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3580 0.9711 0.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7042 -1.6362 -0.7504 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7349 -0.0330 -1.5689 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2017 -0.5708 1.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7061 0.9711 -1.4536 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8150 0.8485 0.0431 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 1 0
5 6 1 0
6 7 2 3
1 8 1 0
1 9 1 0
1 10 1 0
5 11 1 0
5 12 1 0
6 13 1 0
7 14 1 0
7 15 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers