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
4.6744 -0.0110 -0.2336 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8013 -1.2001 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4237 -0.8894 0.0206 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8242 0.0204 0.8483 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5380 0.6220 1.6847 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3934 0.3326 0.8132 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4381 -0.2268 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8509 0.0707 -0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4588 0.9832 0.7738 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8289 1.2465 0.7017 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5863 0.5708 -0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0209 -0.3497 -1.0744 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6857 -0.5808 -0.9765 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5711 -0.1048 0.4370 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2137 0.9512 -0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0744 -0.0106 -1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0931 -1.7273 0.9888 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9731 -1.9380 -0.7702 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0235 1.0682 1.5123 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0357 -0.9642 -0.7009 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8923 1.5315 1.5143 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2711 1.9838 1.3837 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6551 0.7890 -0.2687 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6568 -0.8675 -1.8001 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2235 -1.2998 -1.6336 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