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
-1.2487 0.3214 1.9197 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4445 -0.2059 1.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9146 0.2777 0.9990 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7445 -0.2802 0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1275 0.1139 -0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6507 1.1472 0.6834 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9748 1.5522 0.5161 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7485 0.8994 -0.3979 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2465 -0.1467 -1.1538 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9387 -0.5285 -0.9719 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8401 -1.2589 0.3028 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1455 -1.7974 0.3384 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1546 -0.7882 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8317 0.4305 -0.5499 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8150 1.3240 -0.8478 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1312 1.0338 -0.6206 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4770 -0.1690 -0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4823 -1.0706 0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2377 1.0877 1.6110 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4046 -1.1261 -0.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0894 1.7055 1.4243 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3706 2.3594 1.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7797 1.2076 -0.5348 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8337 -0.6762 -1.8789 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4941 -1.3447 -1.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2840 -2.2248 1.3553 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1704 -2.6101 -0.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7952 0.6810 -0.7412 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5242 2.2918 -1.2788 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8941 1.7803 -0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5267 -0.3930 0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7907 -2.0283 0.6424 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