Monomers
2-Propenoic acid, 3-phenyl-, 1,1-dimethylethyl ester, (E)-
Identifiers
IUPAC name
tert-butyl 3-phenylprop-2-enoate
InchI
InChI=1S/C13H16O2/c1-13(2,3)15-12(14)10-9-11-7-5-4-6-8-11/h4-10H,1-3H3
InchI Key
AGKLVMVJXDFIGC-UHFFFAOYSA-N
SMILES
O=C(OC(C)(C)C)C=Cc1ccccc1
Canonical SMILES
CC(C)(C)OC(=O)C=CC1=CC=CC=C1
Isomeric SMILES
CC(C)(C)OC(=O)C=CC1=CC=CC=C1
Resources
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C13H16O2
Heavy Atom Count
15
Molecular Weight
204.269
Exact Molecular Weight
204.115
Valence Electrons
80
Radical Electrons
0
tPSA
26.3
MolLogP
3.0415
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
31 31 0 0 0 0 0 0 0 0999 V2000
-1.1290 -1.2638 0.6142 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8344 -0.1862 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8574 0.5922 -0.4208 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2309 0.3134 -0.3244 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5068 -0.9821 -1.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6891 0.1249 1.1034 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0854 1.3866 -0.9258 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5813 0.1690 -0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4838 -0.6366 0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9124 -0.3254 0.2614 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8305 -1.2428 0.7944 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1667 -0.9711 0.6987 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6448 0.1746 0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7598 1.0714 -0.4249 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4047 0.7999 -0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5710 -1.5358 -1.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2535 -1.6030 -0.4859 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9284 -0.7226 -2.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2838 0.8837 1.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7963 0.2628 1.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5109 -0.9126 1.4357 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4682 2.0464 -1.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5778 2.0081 -0.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8933 0.9654 -1.5708 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8428 1.0803 -0.5812 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1760 -1.5799 0.8748 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4499 -2.1493 1.2714 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8965 -1.6791 1.1109 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7115 0.3930 0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0504 1.9949 -0.9145 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7052 1.5239 -0.7497 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
4 6 1 0
4 7 1 0
2 8 1 0
8 9 2 3
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 10 1 0
5 16 1 0
5 17 1 0
5 18 1 0
6 19 1 0
6 20 1 0
6 21 1 0
7 22 1 0
7 23 1 0
7 24 1 0
8 25 1 0
9 26 1 0
11 27 1 0
12 28 1 0
13 29 1 0
14 30 1 0
15 31 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers