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
-1.5175 -0.9967 -1.7456 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8999 -0.4629 -0.7983 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6821 0.0747 0.1776 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0729 0.0899 0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6713 -1.3156 0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4448 0.6884 1.5751 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7727 0.8951 -0.7988 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5614 -0.4604 -0.8163 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2917 0.0679 0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7379 0.0539 0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4651 0.6449 1.1202 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8351 0.6724 1.1483 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5760 0.1119 0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8841 -0.4699 -0.9005 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5041 -0.4962 -0.9262 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7070 -1.3021 0.5896 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5497 -1.7918 -0.7620 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0606 -1.9159 0.9414 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2122 1.7796 1.5496 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5400 0.5246 1.7739 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8228 0.2533 2.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8042 1.9704 -0.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8486 0.5505 -0.8060 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4323 0.7462 -1.8376 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0564 -0.9233 -1.6539 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7789 0.5397 0.9731 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8789 1.0883 1.9242 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3697 1.1414 1.9807 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6722 0.1332 0.1531 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4330 -0.9177 -1.7118 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9942 -0.9740 -1.7751 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