Nonyl 4-hydroxybenzoate

ID: ALA2271362

Cas Number: 38713-56-3

PubChem CID: 586708

Product Number: N159529, Order Now?

Max Phase: Preclinical

Molecular Formula: C16H24O3

Molecular Weight: 264.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCOC(=O)c1ccc(O)cc1

Standard InChI:  InChI=1S/C16H24O3/c1-2-3-4-5-6-7-8-13-19-16(18)14-9-11-15(17)12-10-14/h9-12,17H,2-8,13H2,1H3

Standard InChI Key:  MBNSKHJDYXPONL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 19  0  0  0  0  0  0  0  0999 V2000
   16.2475   -4.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4232   -4.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0393   -3.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2149   -3.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7746   -3.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1587   -4.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9830   -4.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6879   -3.3378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6316   -4.7642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4559   -4.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8961   -4.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7205   -4.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1609   -3.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9851   -3.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256   -2.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2498   -2.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6901   -2.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5143   -2.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9502   -3.9078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  1  8  2  0
  1  9  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  9 10  1  0
  5 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2271362

   4-Hydroxybenzoic Acid Nonyl Ester

Molecule Features

Natural Product: Yes

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: 264.36

Molecular Weight (Monoisotopic): 264.1725

AlogP: 4.30

#Rotatable Bonds: 9

Polar Surface Area: 46.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.50

CX Basic pKa: ┄

CX LogP: 5.22

CX LogD: 5.19

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.53

Np Likeness Score: 0.23

References

1. Kubo I, Xiao P, Nihei K, Fujita K, Yamagiwa Y, Kamikawa T..  (2002)  Molecular design of antifungal agents.,  50  (14): [PMID:12083872] [10.1021/jf020088v]

2. Ooshiro A, Kaji M, Katoh Y, Kawaide H, Natsume M.  (2011)  Antibacterial activity of alkyl gallates and related compounds against Ralstonia solanacearum,  36  (2): [10.1584/jpestics.G10-84]

3. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays