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
-1.2234 0.3715 -1.4980 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8958 0.0925 -0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8431 -0.1134 0.6376 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2385 -0.0277 0.3927 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6216 -1.0548 -0.6671 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9274 -0.3522 1.7100 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6442 1.3442 -0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5208 -0.0225 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4413 0.1714 -0.8746 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8739 0.0715 -0.5721 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3610 -0.2277 0.6682 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7343 -0.3092 0.8972 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6340 -0.0905 -0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1311 0.2082 -1.3576 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7870 0.2904 -1.5915 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4981 -0.6475 -1.6890 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6621 -1.3568 -0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9060 -1.9109 -0.5936 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7596 0.4670 2.4139 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4788 -1.2937 2.0926 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0221 -0.4780 1.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7602 1.3909 0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1289 2.1525 0.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4779 1.3653 -1.2183 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7714 -0.2629 1.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1454 0.4146 -1.8918 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6692 -0.4012 1.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0448 -0.5495 1.9003 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7016 -0.1536 0.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8580 0.3817 -2.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4138 0.5303 -2.5880 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