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
1.4185 2.2168 -0.3413 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8398 1.1057 -0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6303 -0.0137 -0.1946 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0339 -0.0036 -0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6288 0.7737 0.9314 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4851 -1.4444 -0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6050 0.4843 -1.5180 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6395 1.0299 -0.2345 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2564 -0.1238 -0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6833 -0.2236 -0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4929 0.8665 -0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8877 0.7555 -0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4330 -0.4916 -0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6341 -1.6141 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2609 -1.4735 -0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5989 1.8514 0.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0870 0.4889 1.8571 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6876 0.4780 1.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5471 -1.5473 -0.3890 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8320 -2.0427 -0.7432 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3283 -1.8032 0.9684 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3417 1.5338 -1.7436 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7092 0.4460 -1.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2574 -0.2181 -2.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2039 1.9393 -0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6309 -1.0443 -0.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1142 1.8982 -0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4735 1.6644 -0.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5278 -0.5463 -0.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1311 -2.5681 0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6615 -2.3741 0.0204 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