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
-4.5812 -0.2937 0.5151 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0573 -1.2709 -0.5039 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6668 -1.4439 -0.2938 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8101 -0.3786 -0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3045 0.7623 -0.6539 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3723 -0.4934 -0.1748 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4088 0.5462 -0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8506 0.5348 -0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5420 -0.6171 0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9308 -0.6284 0.4016 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6649 0.5321 0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9758 1.6884 -0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6071 1.7005 -0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5248 -0.6752 0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8686 -0.1171 1.3487 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7888 0.6665 -0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5478 -2.2696 -0.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2620 -0.9716 -1.5437 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0171 -1.4717 0.0554 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0438 1.5235 -0.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0122 -1.5432 0.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4322 -1.5582 0.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7373 0.5555 0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5611 2.5996 -0.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0882 2.6231 -0.4337 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