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
2.7210 0.0974 0.4328 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3504 -0.1897 -0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1119 0.0284 -1.2802 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3372 -0.6835 0.7080 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9266 -0.9211 0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4644 0.3759 -0.3787 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6306 0.8455 0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7815 1.0768 0.9245 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9328 -0.6671 1.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4395 0.0303 -0.4081 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5733 -1.3464 0.9124 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8813 -1.6816 -0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9830 0.9767 -1.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1644 0.2873 0.8707 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0507 1.7710 -0.2272 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