Nonanoic acid anion

ID: ALA108436

Cas Number: 112-05-0

PubChem CID: 8158

Product Number: N110891, Order Now?

Max Phase: Preclinical

Molecular Formula: C9H18O2

Molecular Weight: 158.24

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Nonanoic Acid | Nonanoic Acid Anion | NONANOIC ACID|Pelargonic acid|112-05-0|n-Nonanoic acid|Nonoic acid|Nonylic acid|Pelargic acid|n-Nonylic acid|1-Octanecarboxylic acid|n-Nonoic acid|Pelargon|Nonanoate|Cirrasol 185A|Hexacid C-9|Emfac 1202|1-nonanoic acid|68937-75-7|FEMA No. 2784|Nonansaeure|Pelargonsaeure|pergonic acid|MFCD00004433|nonoate|NSC 62787|Nonanoic Acid Anion|CHEBI:29019|CH3-[CH2]7-COOH|DTXSID3021641|97SEH7577T|pergonate|n-nonanoate|NSC-62787|1-nonanoate|C9:0|1-octanecarboxylate|PelaShow More⌵

Canonical SMILES:  CCCCCCCCC(=O)O

Standard InChI:  InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)

Standard InChI Key:  FBUKVWPVBMHYJY-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 11 10  0  0  0  0  0  0  0  0999 V2000
    7.2500   -3.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7667   -3.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2500   -3.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7375   -3.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2167   -3.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6292   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1500   -3.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6667   -3.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1875   -3.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7000   -3.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1125   -3.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  1  2  0
  4  1  1  0
  5  4  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
 11  6  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA108436

   NONANOATE

2. Alternative Forms:

   

   ALA108436

   Potassium nonanoate

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: 158.24

Molecular Weight (Monoisotopic): 158.1307

AlogP: 2.82

#Rotatable Bonds: 7

Polar Surface Area: 37.30

Molecular Species: ACID

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.23

CX Basic pKa: ┄

CX LogP: 3.14

CX LogD: 0.99

Aromatic Rings: ┄

Heavy Atoms: 11

QED Weighted: 0.58

Np Likeness Score: 0.63

References

1. Hirsch RF, Rachlin EM..  (1983)  Ion-sensitive electrode potentiometry of organic anions: application to quantitative structure-activity relationships.,  26  (9): [PMID:6887198] [10.1021/jm00363a006]

2. Yasuda Y, Tochikubo K, Hachisuka Y, Tomida H, Ikeda K..  (1982)  Quantitative structure-inhibitory activity relationships of phenols and fatty acids for Bacillus subtilis spore germination.,  25  (3): [PMID:6802973] [10.1021/jm00345a016]

3. Liu Y, Nair MG..  (2010)  An efficient and economical MTT assay for determining the antioxidant activity of plant natural product extracts and pure compounds.,  73  (7): [PMID:20565070] [10.1021/np1000945]

4. PubChem BioAssay data set, 

5. PubChem BioAssay data set, 

6. Seo SM, Kim J, Kim E, Park HM, Kim YJ, Park IK..  (2010)  Structure-activity relationship of aliphatic compounds for nematicidal activity against pine wood nematode (Bursaphelenchus xylophilus).,  58  (3): [PMID:20055406] [10.1021/jf902575f]

7. Fischer D, Imholt C, Pelz HJ, Wink M, Prokop A, Jacob J..  (2013)  The repelling effect of plant secondary metabolites on water voles, Arvicola amphibius.,  69  (3): [PMID:23225271] [10.1002/ps.3438]

8. PubChem BioAssay data set, 

9. PubChem BioAssay data set, 

10. Chen LH,Zhang Q,Xie X,Nan FJ.  (2020)  Modulation of the G-Protein-Coupled Receptor 84 (GPR84) by Agonists and Antagonists.,  63  (24.0): [PMID:33267584] [10.1021/acs.jmedchem.0c01378]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays