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
-4.4722 -0.7828 -0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4944 0.3214 0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0617 -0.1781 0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1522 0.9903 0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2652 0.6169 0.4495 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9461 0.1865 1.5528 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2768 -0.1447 1.4897 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0046 -0.0577 0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3275 0.3739 -0.8238 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9849 0.6996 -0.7235 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4104 -0.4169 0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1489 -0.3637 -0.8036 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7833 -0.6154 -1.1786 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3040 -1.6942 0.4094 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4815 -0.4029 0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5471 -0.9955 -1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7766 0.7843 1.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6275 1.0970 -0.6587 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9179 -1.0222 0.7937 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2838 1.7920 -0.3235 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3952 1.4468 1.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4015 0.1119 2.4929 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8146 -0.4873 2.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8493 0.4567 -1.7739 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5073 1.0342 -1.6397 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8641 -0.7476 1.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7501 -0.0444 -1.7428 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1943 -0.6375 -0.7933 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4480 -1.3206 -1.4464 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