Monomers
1-(4-Ethenylphenyl)butan-2-ol
Identifiers
IUPAC name
1-(4-ethenylphenyl)butan-2-ol
InchI
InChI=1S/C12H16O/c1-3-10-5-7-11(8-6-10)9-12(13)4-2/h3,5-8,12-13H,1,4,9H2,2H3
InchI Key
CHDUJEXBCJDVMA-UHFFFAOYSA-N
SMILES
CCC(Cc1ccc(cc1)C=C)O
Canonical SMILES
CCC(CC1=CC=C(C=C1)C=C)O
Isomeric SMILES
CCC(CC1=CC=C(C=C1)C=C)O
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
20.23
MolLogP
2.643
H Bond Acceptors
1
H Bond Donors
1
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
-3.8068 0.5745 0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4380 0.7095 -0.5256 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6903 1.8880 0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3366 2.0096 -0.5746 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5052 0.8086 -0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5149 -0.2603 -1.2480 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3081 -1.3681 -1.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1382 -1.4565 0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1303 -0.4002 0.9467 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3339 0.7024 0.7262 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9526 -2.6431 0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7728 -2.8367 1.2664 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6420 1.7994 1.4330 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2370 1.5972 0.2351 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4410 0.0368 -0.6413 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7630 0.0200 1.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5698 0.8291 -1.6178 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8350 -0.2180 -0.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2625 2.8025 -0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5186 2.1869 -1.6756 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1675 2.9352 -0.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1148 -0.2282 -2.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3159 -2.2025 -1.7205 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7566 -0.4283 1.8195 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3362 1.5340 1.4225 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9018 -3.4478 -0.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8606 -2.0854 2.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3677 -3.7531 1.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7071 0.8946 1.7917 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 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
8 11 1 0
11 12 2 3
3 13 1 0
10 5 1 0
1 14 1 0
1 15 1 0
1 16 1 0
2 17 1 0
2 18 1 0
3 19 1 0
4 20 1 0
4 21 1 0
6 22 1 0
7 23 1 0
9 24 1 0
10 25 1 0
11 26 1 0
12 27 1 0
12 28 1 0
13 29 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers