SID144212780

ID: ALA3184724

Cas Number: 79-78-7

PubChem CID: 5365976

Max Phase: Preclinical

Molecular Formula: C16H24O

Molecular Weight: 232.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=CCCC(=O)/C=C/C1C(C)=CCCC1(C)C

Standard InChI:  InChI=1S/C16H24O/c1-5-6-9-14(17)10-11-15-13(2)8-7-12-16(15,3)4/h5,8,10-11,15H,1,6-7,9,12H2,2-4H3/b11-10+

Standard InChI Key:  FXCYGAGBPZQRJE-ZHACJKMWSA-N

Molfile:  

     RDKit          2D

 17 17  0  0  1  0  0  0  0  0999 V2000
    3.5661    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7119   -0.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4303   -1.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4303   -2.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1422   -0.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7119   -2.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2950   -0.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1224   -0.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8605   -1.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1422   -2.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5661   -0.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2780   -1.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9835   -0.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7018   -1.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4138   -0.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0
  2  3  1  0
  2  5  1  0
  2  9  1  0
  2 10  1  0
  3  4  1  0
  3  6  1  0
  4  7  2  0
  4 12  1  0
  5  8  1  0
  6 11  2  0
  7  8  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3184724

   Allyl alpha-ionone

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: 232.37

Molecular Weight (Monoisotopic): 232.1827

AlogP: 4.46

#Rotatable Bonds: 5

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: 4.60

CX LogD: 4.60

Aromatic Rings: ┄

Heavy Atoms: 17

QED Weighted: 0.50

Np Likeness Score: 2.33

References

1. PubChem BioAssay data set, 

2.  (2013)  Method for treating skin with retinoids and retinoid boosters, 

Source

Source(2):

• PubChem BioAssays
• Patent Bioactivity Data