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
2.5046 0.6649 -0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5044 -0.4271 -0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7965 -1.6281 -0.3765 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1743 -0.0890 -0.0335 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8600 -1.0324 -0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1460 -0.2961 0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1817 1.0017 0.2907 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3982 1.2991 -0.9689 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3012 1.3344 0.8048 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5310 0.2569 0.0493 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8293 -1.5966 -1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7273 -1.7496 0.7277 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0813 -0.8335 0.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1158 1.5145 0.4314 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2686 1.5811 0.3174 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