2-Decyl-benzoic acid

ID: ALA284924

Chembl Id: CHEMBL284924

PubChem CID: 21698838

Max Phase: Preclinical

Molecular Formula: C17H26O2

Molecular Weight: 262.39

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 2-Decyl-Benzoic Acid | 2-Decyl-benzoic acid|CHEMBL284924|SCHEMBL467028|BDBM50469659

Canonical SMILES:  CCCCCCCCCCc1ccccc1C(=O)O

Standard InChI:  InChI=1S/C17H26O2/c1-2-3-4-5-6-7-8-9-12-15-13-10-11-14-16(15)17(18)19/h10-11,13-14H,2-9,12H2,1H3,(H,18,19)

Standard InChI Key:  RGRRXKZHELYJHJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA284924

   2-Decyl-benzoic acid

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: 262.39

Molecular Weight (Monoisotopic): 262.1933

AlogP: 5.07

#Rotatable Bonds: 10

Polar Surface Area: 37.30

Molecular Species: ACID

HBA: 1

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.91

CX Basic pKa: ┄

CX LogP: 6.15

CX LogD: 2.94

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.60

Np Likeness Score: 0.06

References

1. Hird NW, Milner PH.  (1994)  Synthesis and -lactamase inhibition of anacardic acids and their analogues,  4  (12): [10.1016/S0960-894X(01)80506-0]

Source

Source(1):

• Scientific Literature