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
2.8218 0.2197 0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5991 -0.4106 -0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6547 -1.4882 -0.8383 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3838 0.2131 -0.0345 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8417 -0.3187 -0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9438 0.6003 -0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9290 0.1670 0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5076 0.3759 -0.5552 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3452 -0.4724 1.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6042 1.1962 0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7403 -0.4017 -1.6331 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9483 -1.3166 -0.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8959 1.6232 -0.5185 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9035 -0.8593 0.9596 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7140 0.8720 0.8753 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