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
-1.1191 -1.4088 -0.3402 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8470 -0.2247 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9285 0.5979 0.2566 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2557 0.1813 0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6043 -0.9552 1.0845 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1201 1.3712 0.5952 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6654 -0.2028 -1.2457 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5313 0.2102 0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5121 -0.6229 -0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9168 -0.2548 -0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3844 0.9866 0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7368 1.2798 0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6876 0.3293 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2329 -0.9289 -0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8939 -1.2057 -0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7130 -0.8729 1.2827 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4306 -1.9423 0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1280 -0.7934 2.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8126 1.5908 1.6544 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1874 1.1552 0.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8112 2.2819 0.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7800 -0.1799 -1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2692 0.5368 -1.9690 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3503 -1.2068 -1.5254 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7844 1.2153 0.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2585 -1.6338 -0.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7105 1.7716 0.4822 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0914 2.2756 0.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7497 0.5282 0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9529 -1.6819 -0.5897 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5791 -2.1970 -0.6806 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