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
-4.5978 0.4899 0.5689 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8075 0.0029 -0.5934 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4304 0.0019 -0.4212 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7527 -0.7078 0.5536 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4446 -1.4005 1.3372 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3070 -0.6188 0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3666 0.1218 -0.2246 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8178 0.2653 -0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4515 1.0711 -1.1574 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8074 1.2056 -1.1579 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6022 0.5405 -0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9716 -0.2524 0.6922 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5820 -0.3972 0.7015 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5233 0.9836 0.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0916 1.2729 1.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9184 -0.3790 1.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0280 0.6496 -1.4919 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1535 -1.0368 -0.8365 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1811 -1.1854 1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2243 0.6680 -0.9835 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8028 1.5707 -1.8649 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2911 1.8301 -1.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6727 0.6402 -0.2169 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5556 -0.7845 1.4325 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1767 -1.0443 1.4634 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