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
-3.8572 1.3066 -0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5600 -0.0546 0.4434 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0847 -0.1991 0.7246 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3673 -0.0561 -0.6119 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1023 -0.1846 -0.4384 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8907 0.9107 -0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2505 0.8426 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8881 -0.3664 -0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1166 -1.4879 -0.3535 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7539 -1.3958 -0.5180 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3241 -0.4617 0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0954 0.5771 0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8782 -1.4980 1.1858 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8535 1.6386 0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7516 1.2853 -1.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1346 2.0767 0.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1884 -0.1647 1.3469 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8101 -0.8022 -0.3436 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6983 0.4925 1.4700 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6347 0.9107 -1.1007 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7353 -0.8528 -1.2954 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3807 1.8691 -0.1237 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7615 1.7873 0.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6185 -2.4560 -0.4196 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1229 -2.2640 -0.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7831 -1.4361 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1824 0.4643 0.4394 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7559 1.5966 0.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4727 -2.0779 0.6124 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