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
    4.4385   -0.0608    1.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4414    0.5712    0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0312    0.0139    0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1437    0.7361   -0.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2601    0.3220   -0.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8021   -0.6949   -1.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1305   -1.0157   -1.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9906   -0.3356   -0.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4247    0.6747    0.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1044    0.9942    0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3842   -0.7195   -0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2245   -0.1164    0.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0607   -1.3558    0.1534 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3281    0.6273    1.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0880   -0.1661    2.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8295   -1.0315    0.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4447    1.6647    0.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7167    0.3169   -0.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6539    0.1676    1.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1989    1.8207   -0.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5005    0.6012   -1.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1602   -1.2324   -1.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5581   -1.8113   -1.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0260    1.2428    1.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7220    1.8190    0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7406   -1.5312   -0.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9292    0.6892    1.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2584   -0.4228    0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8399   -1.7674    0.6076 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