Monomers
Ethyl 3-phenylprop-2-enoate
Identifiers
IUPAC name
ethyl 3-phenylprop-2-enoate
InchI
InChI=1S/C11H12O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3
InchI Key
KBEBGUQPQBELIU-UHFFFAOYSA-N
SMILES
CCOC(=O)C=Cc1ccccc1
Canonical SMILES
CCOC(=O)C=CC1=CC=CC=C1
Isomeric SMILES
CCOC(=O)C=CC1=CC=CC=C1
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C11H12O2
Heavy Atom Count
13
Molecular Weight
176.215
Exact Molecular Weight
176.0837
Valence Electrons
68
Radical Electrons
0
tPSA
26.3
MolLogP
2.2629
H Bond Acceptors
2
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
25 25 0 0 0 0 0 0 0 0999 V2000
4.0288 0.8764 0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8944 -0.5753 -0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7897 -1.1997 0.4118 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4435 -0.7435 0.1863 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4261 0.2364 -0.5606 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3524 -1.4221 0.8046 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9102 -1.3005 0.8563 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8278 -0.3767 0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1884 -0.7868 0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1428 0.0721 -0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8423 1.3215 -0.6470 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5451 1.7103 -0.6356 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5536 0.8627 -0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6844 1.0446 1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4172 1.5444 -0.4064 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1062 1.1376 0.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9327 -0.6681 -1.2715 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7953 -1.0947 0.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6986 -2.3564 1.4483 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3883 -2.1287 1.5303 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4345 -1.7796 0.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1937 -0.2657 -0.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6648 1.9286 -0.9971 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3052 2.7085 -1.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5727 1.2549 -0.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 2 3
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 8 1 0
1 14 1 0
1 15 1 0
1 16 1 0
2 17 1 0
2 18 1 0
6 19 1 0
7 20 1 0
9 21 1 0
10 22 1 0
11 23 1 0
12 24 1 0
13 25 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers