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
   -3.3991   -0.2148    1.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2841    0.5063    0.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3835    0.3029   -0.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2555    1.0374   -1.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0680    0.5327   -1.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6973   -0.5090   -1.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9187   -0.9852   -1.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5984   -0.4474   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9566    0.5897    0.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7207    1.0717    0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8849   -0.9913    0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5566   -0.5286    1.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3268   -1.0443   -1.1463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5443   -1.2426    1.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2146   -0.1415    2.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3707    0.3161    1.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3199    0.1285    1.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3361    1.5815    0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3439    0.7013   -1.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3665    2.1355   -1.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3570    0.9816   -2.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1888   -0.9441   -2.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110   -1.8033   -1.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4536    1.0242    1.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2449    1.8929    0.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2893   -1.8106   -0.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2014    0.2777    1.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5184   -0.9562    1.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2064   -1.4612   -1.2205 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