Monomers
2-Propenoic acid, 3-phenyl-, phenylmethyl ester
Identifiers
IUPAC name
benzyl 3-phenylprop-2-enoate
InchI
InChI=1S/C16H14O2/c17-16(12-11-14-7-3-1-4-8-14)18-13-15-9-5-2-6-10-15/h1-12H,13H2
InchI Key
NGHOLYJTSCBCGC-UHFFFAOYSA-N
SMILES
O=C(C=Cc1ccccc1)OCc1ccccc1
Canonical SMILES
C1=CC=C(C=C1)COC(=O)C=CC2=CC=CC=C2
Isomeric SMILES
C1=CC=C(C=C1)COC(=O)C=CC2=CC=CC=C2
Resources
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C16H14O2
Heavy Atom Count
18
Molecular Weight
238.286
Exact Molecular Weight
238.0994
Valence Electrons
90
Radical Electrons
0
tPSA
26.3
MolLogP
3.4432
H Bond Acceptors
2
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
2
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
2
MOL File
RDKit 3D
32 33 0 0 0 0 0 0 0 0999 V2000
0.2315 2.4010 -0.8436 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0254 1.2437 -0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1765 0.3864 -0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3900 0.8478 -0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5832 0.0794 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8445 0.6785 -0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9648 -0.0524 0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9002 -1.3593 0.5865 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6733 -1.9490 0.7766 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5145 -1.2157 0.4968 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2326 0.7571 -0.2821 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4160 1.4856 -0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5609 0.5909 -0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0953 0.5907 1.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1555 -0.2313 1.3009 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6965 -1.0598 0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1864 -1.0859 -0.9328 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1205 -0.2472 -1.1961 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0230 -0.6278 0.2473 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5329 1.8793 -0.6207 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9113 1.6969 -0.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9664 0.3785 -0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7762 -1.9503 0.8111 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5371 -2.9594 1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5643 -1.7052 0.6557 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5126 2.3879 0.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4624 1.7828 -1.6268 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7052 1.2252 1.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6051 -0.2531 2.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5450 -1.7103 0.6033 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5906 -1.7268 -1.7045 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7307 -0.2782 -2.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 3
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
2 11 1 0
11 12 1 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
10 5 1 0
18 13 1 0
3 19 1 0
4 20 1 0
6 21 1 0
7 22 1 0
8 23 1 0
9 24 1 0
10 25 1 0
12 26 1 0
12 27 1 0
14 28 1 0
15 29 1 0
16 30 1 0
17 31 1 0
18 32 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers