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
2.8283 -0.2834 0.4559 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6074 -0.3296 -0.3771 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6826 -0.8871 -1.4934 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3884 0.2031 -0.0031 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7632 0.1404 -0.8289 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9349 0.7895 -0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0077 0.0628 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6521 0.1818 -0.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1988 -1.3251 0.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7112 0.3013 1.3818 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6059 0.6708 -1.7970 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9688 -0.9268 -1.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8935 1.8619 0.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0323 -0.9712 -0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8625 0.5116 0.5110 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