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
4.6871 -0.4549 0.6980 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1867 0.6920 -0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8090 0.9280 0.0053 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8333 -0.0001 -0.3244 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2131 -1.1154 -0.7563 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4052 0.3253 -0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5365 -0.5354 -0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9375 -0.2176 -0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8922 -1.1849 -0.6653 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2445 -0.9862 -0.5588 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6873 0.2343 -0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8045 1.2191 0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4322 0.9653 0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4743 -0.0778 1.4151 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9001 -0.9202 1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1900 -1.2152 0.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7026 1.6491 0.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4833 0.5190 -1.1802 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1282 1.2962 0.2067 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2300 -1.5014 -0.8466 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5704 -2.1650 -1.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9728 -1.7528 -0.8329 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7494 0.3788 -0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1758 2.1633 0.6348 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7798 1.7564 0.4253 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