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
2.9152 -0.0039 0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5653 -0.3541 -0.3879 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4981 -1.2664 -1.2519 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4132 0.2676 0.0365 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8452 -0.1237 -0.5028 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9214 0.7034 0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8909 0.1406 0.8091 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6183 -0.0810 -0.7244 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8505 1.0498 0.5098 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1445 -0.7164 0.9428 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0167 -1.1940 -0.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8613 -0.0010 -1.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9015 1.7675 0.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6584 0.7372 1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9098 -0.9256 0.9187 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