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
-1.4809 1.7527 1.6287 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8648 0.9246 0.9267 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5841 -0.0380 0.2693 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9626 -0.1989 0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2944 -1.4068 -0.5898 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5496 -0.4563 1.6394 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5970 1.0436 -0.3302 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5811 0.9391 0.7782 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2008 0.0507 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6207 0.0005 -0.1655 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4405 0.9041 0.4357 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8047 0.8179 0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3246 -0.1588 -0.5859 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5109 -1.0848 -1.2049 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1705 -0.9837 -0.9795 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3670 -1.5849 -0.6417 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7213 -2.2574 -0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8306 -1.2049 -1.5763 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6352 0.4500 2.2761 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6165 -0.7901 1.4768 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0424 -1.2952 2.1204 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0754 1.6837 0.4291 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8312 1.6593 -0.8582 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3198 0.7269 -1.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1208 1.7124 1.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5774 -0.6996 -0.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1047 1.7023 1.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4743 1.5385 0.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3938 -0.1964 -0.7327 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9436 -1.8572 -1.8439 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5043 -1.6932 -1.4491 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