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
2.6020 -0.4054 0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3550 -0.3402 -0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9977 -1.2400 -0.8998 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5270 0.7533 0.0174 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6668 0.8847 -0.7013 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5498 -0.2454 -0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7225 0.0236 0.2308 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5057 0.1575 1.6514 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8528 -1.4473 0.9854 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4295 0.0598 0.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5169 0.9264 -1.7978 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1246 1.8502 -0.3380 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2717 -1.2838 -0.4672 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9970 1.0561 0.3787 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4206 -0.7495 0.5376 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