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
-1.1238 1.4924 -0.4180 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8587 0.2919 -0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9420 -0.5600 -0.0567 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2715 -0.0903 -0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1637 -1.3234 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6280 0.8960 0.9032 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5982 0.4316 -1.5304 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5313 -0.1907 -0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5464 0.6327 -0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9292 0.2179 -0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9603 1.1348 -0.2686 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2779 0.8177 -0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6392 -0.4845 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6657 -1.4454 0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3176 -1.0801 0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2060 -1.1128 -0.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9900 -1.7029 1.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7162 -2.1041 -0.6369 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7388 1.2095 1.5020 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3489 0.4753 1.6550 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0955 1.8221 0.5092 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3942 1.5108 -1.6543 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7095 0.3128 -1.6637 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1290 -0.1953 -2.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7416 -1.2322 0.1106 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3317 1.6735 -0.4105 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6600 2.1638 -0.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0765 1.5361 -0.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6695 -0.7505 0.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9452 -2.4766 0.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6215 -1.8702 0.2583 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