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
-3.9260 1.1412 0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5716 -0.3333 -0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1054 -0.5511 0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3094 0.2954 -0.6872 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1560 0.1631 -0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8662 0.9728 0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2425 0.7837 0.5343 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9229 -0.1904 -0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2088 -1.0193 -1.0304 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8655 -0.8057 -1.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3377 -0.4359 -0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0763 0.2954 0.7496 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8212 -1.8988 0.0925 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6345 1.7342 -0.7582 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3671 1.5712 0.9964 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0300 1.1881 0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7611 -0.6264 -1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2144 -0.9711 0.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9460 -0.2047 1.3045 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5154 0.0196 -1.7293 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6409 1.3506 -0.5549 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3379 1.7497 0.9397 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7647 1.4269 1.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7335 -1.8084 -1.5938 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3088 -1.4483 -1.8287 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7991 -1.2146 -0.6153 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1680 0.1099 0.8351 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7062 1.1060 1.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6511 -2.3998 0.2963 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