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
4.7241 0.5100 -0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1726 -0.1635 0.9201 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8610 -0.6083 0.7795 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7684 0.1839 0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9684 1.4136 0.3500 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4178 -0.3238 0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5630 0.5090 0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9632 0.1141 -0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9471 1.0510 -0.3644 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2713 0.7082 -0.5217 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6921 -0.5954 -0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7282 -1.5375 -0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3804 -1.1951 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7863 -0.1960 -1.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7555 0.8411 -0.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1285 1.4134 -0.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3036 0.5617 1.7604 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8130 -1.0326 1.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2394 -1.3686 0.4800 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3638 1.5907 -0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6114 2.0944 -0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0089 1.4609 -0.7448 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7338 -0.8846 -0.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0254 -2.5742 -0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6499 -1.9722 0.2722 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