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
5.1482 -0.1899 -0.5506 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1039 -0.5175 0.5187 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8479 -0.1845 -0.0508 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6618 -0.3491 0.6342 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7916 -0.8228 1.8145 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3597 -0.0216 0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7304 -0.2091 0.8111 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0648 0.0815 0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3034 0.5878 -0.8719 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6311 0.8510 -1.2475 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6782 0.6094 -0.3973 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4420 0.0967 0.8588 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1202 -0.1530 1.2012 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9824 -0.8979 -0.4505 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4717 0.8820 -0.4544 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7360 -0.2973 -1.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3509 0.1338 1.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1650 -1.5530 0.8604 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2658 0.3743 -0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6180 -0.6180 1.8298 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5318 0.8097 -1.6104 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8245 1.2525 -2.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7095 0.8063 -0.6698 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2453 -0.1098 1.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9859 -0.5616 2.2141 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