(E,E)-8,10-dodecadienyl trifluoromethyl ketone

ID: ALA2230041

PubChem CID: 76329572

Max Phase: Preclinical

Molecular Formula: C13H19F3O

Molecular Weight: 248.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C/C=C/C=C/CCCCCCC(=O)C(F)(F)F

Standard InChI:  InChI=1S/C13H19F3O/c1-2-3-4-5-6-7-8-9-10-11-12(17)13(14,15)16/h2-5H,6-11H2,1H3/b3-2+,5-4+

Standard InChI Key:  KIDZHAYBFBUNRV-MQQKCMAXSA-N

Molfile:  

     RDKit          2D

 17 16  0  0  0  0  0  0  0  0999 V2000
    4.1303   -7.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8417   -7.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5572   -7.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2727   -7.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9883   -7.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7038   -7.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4193   -7.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1349   -7.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8504   -7.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5617   -7.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2773   -7.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9928   -7.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1303   -6.1942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4189   -7.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7075   -7.0156    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4189   -8.2478    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8335   -8.0070    0.0000 F   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  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  1 13  2  0
  1 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2230041

   (9E,11E)-1,1,1-trifluorotrideca-9,11-dien-2-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 248.29

Molecular Weight (Monoisotopic): 248.1388

AlogP: 4.59

#Rotatable Bonds: 8

Polar Surface Area: 17.07

Molecular Species: NEUTRAL

HBA: 1

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.22

CX LogD: 5.22

Aromatic Rings: ┄

Heavy Atoms: 17

QED Weighted: 0.45

Np Likeness Score: 1.05

References

1. Giner M, Sans A, Riba M, Bosch D, Gago R, Rayo J, Rosell G, Guerrero A..  (2009)  Development and biological activity of a new antagonist of the pheromone of the codling moth Cydia pomonella.,  57  (18): [PMID:19702270] [10.1021/jf901979k]

Source

Source(1):

• Scientific Literature