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
1.1386 -1.8946 -0.0148 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3346 -1.0509 0.4699 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0087 -0.8671 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8270 0.0049 0.4626 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1849 0.2434 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9895 1.2001 0.6053 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2779 1.4352 0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8352 0.7398 -0.8719 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0512 -0.2135 -1.4853 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7493 -0.4464 -1.0456 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8204 -0.2960 1.5435 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1234 -0.4585 2.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1960 -0.1963 1.0948 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4811 -0.5595 1.4380 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5518 -0.3359 0.5712 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3198 0.2594 -0.6513 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0330 0.6281 -1.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9755 0.3960 -0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3256 -1.4775 -0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4855 0.6217 1.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5740 1.7606 1.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8414 2.1996 0.7016 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8446 0.9675 -1.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4914 -0.7537 -2.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2035 -1.1991 -1.5688 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2814 -1.4729 2.4878 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2003 0.2419 2.9306 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6901 -1.0320 2.3995 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5359 -0.6460 0.9039 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1711 0.4237 -1.3110 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8710 1.0939 -1.9689 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9657 0.6840 -0.3932 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