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
-2.5674 -0.3083 0.5730 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1826 -0.2885 0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4889 -1.3170 0.0435 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6512 0.8897 -0.4207 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6769 0.8836 -0.9107 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6614 0.4697 0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4003 -0.5904 -0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6076 -1.0527 1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3124 -0.5505 -0.2276 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8885 0.6642 0.9901 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9611 1.9398 -1.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8054 0.2856 -1.8102 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7792 1.0307 1.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2972 -1.1529 -1.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1171 -0.9029 0.6441 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