Monomers
t-Butoxystyrene
Identifiers
IUPAC name
2-[(2-methylpropan-2-yl)oxy]ethenylbenzene
InchI
InChI=1S/C12H16O/c1-12(2,3)13-10-9-11-7-5-4-6-8-11/h4-10H,1-3H3
InchI Key
FXRQXYSJYZPGJZ-UHFFFAOYSA-N
SMILES
CC(OC=Cc1ccccc1)(C)C
Canonical SMILES
CC(C)(C)OC=CC1=CC=CC=C1
Isomeric SMILES
CC(C)(C)OC=CC1=CC=CC=C1
Resources
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C12H16O
Heavy Atom Count
13
Molecular Weight
176.259
Exact Molecular Weight
176.1201
Valence Electrons
70
Radical Electrons
0
tPSA
9.23
MolLogP
3.4724
H Bond Acceptors
1
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
29 29 0 0 0 0 0 0 0 0999 V2000
-2.3902 1.3051 -0.8830 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5027 0.2053 0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5291 0.2865 1.1545 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1583 0.2271 1.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4825 -0.1962 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9398 -0.2291 -0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7863 0.1712 0.9076 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1790 0.1263 0.8088 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7616 -0.3406 -0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9213 -0.7463 -1.3559 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5555 -0.7048 -1.2653 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8361 0.5044 0.8872 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5274 -1.1691 -0.4215 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6773 1.0574 -1.6787 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4095 1.5190 -1.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0458 2.2236 -0.3348 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4018 0.5705 1.8757 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0852 -0.5425 -0.8868 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3320 0.5483 1.8379 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7616 0.4637 1.6502 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8392 -0.4005 -0.4817 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3866 -1.1198 -2.2773 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9020 -1.0324 -2.0832 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1570 -0.3427 1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5988 0.7858 0.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6354 1.4275 1.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8269 -1.8748 0.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5518 -1.6054 -0.2528 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3174 -1.1175 -1.5277 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 3
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
2 12 1 0
2 13 1 0
11 6 1 0
1 14 1 0
1 15 1 0
1 16 1 0
4 17 1 0
5 18 1 0
7 19 1 0
8 20 1 0
9 21 1 0
10 22 1 0
11 23 1 0
12 24 1 0
12 25 1 0
12 26 1 0
13 27 1 0
13 28 1 0
13 29 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers