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
-2.8097 0.4831 0.4895 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6043 -0.2587 0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7209 -1.3590 -0.4953 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3422 0.2415 0.3828 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7535 -0.5356 -0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0613 0.0658 0.3111 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8897 0.3439 -0.6689 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6262 0.2534 -0.2269 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1587 0.2567 1.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5918 1.5840 0.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6747 -1.5434 0.4747 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6623 -0.7327 -1.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3317 0.2748 1.3640 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6375 0.1459 -1.6866 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8430 0.7805 -0.4443 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