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
Resources
cid=

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
   -3.4796    0.7954   -1.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3750   -0.1450   -0.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4555   -0.3052    0.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3708   -1.2310    1.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0146   -0.7645    0.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7464    0.0280    1.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0305    0.4356    1.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5835    0.0470   -0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7962   -0.7595   -0.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5385   -1.1510   -0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9178    0.4379   -0.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7119    1.1915    0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4647    0.9136    1.1850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4695    0.3820   -1.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3749    1.7908   -0.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3728    0.9600   -2.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4173    0.3306   -1.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5543   -1.1063   -1.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4264   -0.8021    0.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5874   -2.2379    0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4389   -1.3256    2.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3704    0.3557    2.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6165    1.0652    1.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2145   -1.0750   -1.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0147   -1.7892   -1.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2538    0.0786   -1.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7020    1.4513   -0.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4575    1.5863    1.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1233    0.8429    2.1074 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