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
    3.4193    1.5712    0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.5554   -0.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4417   -0.7278    0.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4251   -1.6604   -0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0615   -1.0952   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4389   -0.3234   -1.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7328    0.2039   -1.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5490   -0.0354   -0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0667   -0.8099    0.9979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7879   -1.3214    0.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9058    0.4795    0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4602    1.2216   -0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0705   -0.5668    1.7927 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3509    1.0966    0.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9390    2.2355    0.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7129    2.2124   -0.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4332    1.0299   -0.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041    0.3308   -1.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4589   -1.1630    0.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6826   -1.9166   -1.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940   -2.6199    0.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1555   -0.1001   -2.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0953    0.8068   -1.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7190   -0.9952    1.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4233   -1.9242    1.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5217    0.2622    0.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4634    1.5840   -0.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9524    1.4961   -1.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4267    0.1734    1.9222 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