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
-4.4693 -0.8228 0.6344 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4298 0.2505 0.4276 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0416 -0.3477 0.2365 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0982 0.7860 0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3038 0.3911 -0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 0.1510 -1.4176 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1216 -0.2130 -1.5190 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9336 -0.3369 -0.3859 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4245 -0.0946 0.8666 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0957 0.2716 0.9617 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3184 -0.7264 -0.5793 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1828 -0.8774 0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1207 -1.2028 -0.8490 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3573 -1.3093 1.6184 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4968 -1.5423 -0.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4570 -0.3166 0.6346 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6701 0.8663 -0.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4136 0.8876 1.3133 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8177 -0.9372 1.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4147 1.3254 -0.8974 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1717 1.4764 0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1267 0.2639 -2.2447 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5100 -0.4006 -2.5066 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0595 -0.1931 1.7326 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7074 0.4595 1.9528 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6908 -0.9120 -1.5944 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9584 -0.7295 1.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1993 -1.1693 0.1851 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4773 -0.7890 -1.6607 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