3-(Dodecyloxy)propanoic acid

ID: ALA2397319

Cas Number: 6064-81-9

PubChem CID: 284198

Max Phase: Preclinical

Molecular Formula: C15H30O3

Molecular Weight: 258.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCOCCC(=O)O

Standard InChI:  InChI=1S/C15H30O3/c1-2-3-4-5-6-7-8-9-10-11-13-18-14-12-15(16)17/h2-14H2,1H3,(H,16,17)

Standard InChI Key:  RPXVKMDHGQPNPI-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 17  0  0  0  0  0  0  0  0999 V2000
    6.6552   -6.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6552   -7.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9466   -7.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2379   -7.1737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5292   -7.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8206   -7.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1119   -7.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032   -7.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6946   -7.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9859   -7.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2772   -7.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4353   -7.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1464   -7.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8492   -7.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5603   -7.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2714   -7.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9466   -5.9462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3639   -5.9462    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  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  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
  1 17  2  0
  1 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2397319

   3-Dodecoxypropanoic 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: 258.40

Molecular Weight (Monoisotopic): 258.2195

AlogP: 4.40

#Rotatable Bonds: 14

Polar Surface Area: 46.53

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.60

CX Basic pKa: ┄

CX LogP: 4.72

CX LogD: 1.99

Aromatic Rings: ┄

Heavy Atoms: 18

QED Weighted: 0.47

Np Likeness Score: 0.00

References

1. Marshall AJ, Lin JM, Grey A, Reid IR, Cornish J, Denny WA..  (2013)  Long-chain triazolyl acids as inhibitors of osteoclastogenesis.,  21  (14): [PMID:23726411] [10.1016/j.bmc.2013.05.013]

Source

Source(1):

• Scientific Literature