3,3,10,10-Tetramethyl-dodecanedioic acid

ID: ALA66468

Chembl Id: CHEMBL66468

PubChem CID: 14614312

Max Phase: Preclinical

Molecular Formula: C16H30O4

Molecular Weight: 286.41

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 3,3,10,10-Tetramethyl-Dodecanedioic Acid | CHEMBL66468|3,3,10,10-Tetramethyl-dodecanedioic acid|SCHEMBL8037883|BDBM50018567

Canonical SMILES:  CC(C)(CCCCCCC(C)(C)CC(=O)O)CC(=O)O

Standard InChI:  InChI=1S/C16H30O4/c1-15(2,11-13(17)18)9-7-5-6-8-10-16(3,4)12-14(19)20/h5-12H2,1-4H3,(H,17,18)(H,19,20)

Standard InChI Key:  VHKBYKHXKHIZLY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA66468

   3,3,10,10-Tetramethyl-dodecanedioic 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: 286.41

Molecular Weight (Monoisotopic): 286.2144

AlogP: 4.33

#Rotatable Bonds: 11

Polar Surface Area: 74.60

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.74

CX Basic pKa: ┄

CX LogP: 4.33

CX LogD: -0.34

Aromatic Rings: ┄

Heavy Atoms: 20

QED Weighted: 0.55

Np Likeness Score: 0.43

References

1. Bar-Tana J, Ben-Shoshan S, Blum J, Migron Y, Hertz R, Pill J, Rose-Khan G, Witte EC..  (1989)  Synthesis and hypolipidemic and antidiabetogenic activities of beta,beta,beta',beta'-tetrasubstituted, long-chain dioic acids.,  32  (9): [PMID:2788743] [10.1021/jm00129a010]

Source

Source(1):

• Scientific Literature