Monomers
Acrylic acid 4-acetylphenyl ester
Identifiers
IUPAC name
(4-acetylphenyl) prop-2-enoate
InchI
InChI=1S/C11H10O3/c1-3-11(13)14-10-6-4-9(5-7-10)8(2)12/h3-7H,1H2,2H3
InchI Key
FFWDBWLGIPNATR-UHFFFAOYSA-N
SMILES
C=CC(=O)Oc1ccc(cc1)C(=O)C
Canonical SMILES
CC(=O)C1=CC=C(C=C1)OC(=O)C=C
Isomeric SMILES
CC(=O)C1=CC=C(C=C1)OC(=O)C=C
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C11H10O3
Heavy Atom Count
14
Molecular Weight
190.198
Exact Molecular Weight
190.063
Valence Electrons
72
Radical Electrons
0
tPSA
43.37
MolLogP
1.9806
H Bond Acceptors
3
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
1
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
1
MOL File
RDKit 3D
24 24 0 0 0 0 0 0 0 0999 V2000
-5.2807 0.0514 0.7904 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3399 -0.6789 0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9747 -0.1505 0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6877 0.9413 0.7457 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9741 -0.8934 -0.3481 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6427 -0.5049 -0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1285 0.2320 -1.4555 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2072 0.6016 -1.4792 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0545 0.2549 -0.4779 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5749 -0.4759 0.5765 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2320 -0.8497 0.6041 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4575 0.6541 -0.5218 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8907 1.3280 -1.4984 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4264 0.3071 0.5368 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0801 1.0055 1.2474 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2969 -0.3089 0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5730 -1.6344 -0.2248 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7646 0.5310 -2.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6093 1.1821 -2.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2578 -0.7491 1.3726 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1223 -1.4178 1.4323 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4287 1.0117 1.3828 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2602 -0.7331 0.9173 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4661 0.2958 0.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
9 12 1 0
12 13 2 0
12 14 1 0
11 6 1 0
1 15 1 0
1 16 1 0
2 17 1 0
7 18 1 0
8 19 1 0
10 20 1 0
11 21 1 0
14 22 1 0
14 23 1 0
14 24 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers