3-hydroxy(3,4,4,5,5,6,6,7,7,8,8,8-2H12)octanoic acid

• ChemBase ID: 171098
• Molecular Formular: C8H16O3
• Molecular Mass: 160.21084
• Monoisotopic Mass: 160.10994437
• SMILES: C(CCCC(CC(=O)O)O)C
• Canonical SMILES: CCCCCC(CC(=O)O)O
• InChI: InChI=1S/C8H16O3/c1-2-3-4-5-7(9)6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)
• InChIKey: NDPLAKGOSZHTPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy(3,4,4,5,5,6,6,7,7,8,8,8-^2H₁₂)octanoic acid
• IUPAC Traditional name: 3-hydroxy(3,4,4,5,5,6,6,7,7,8,8,8-^2H₁₂)octanoic acid
• Synonyms: 3-Hydroxycaprylic Acid-d12; β-Hydroxyoctanoic Acid-d12; (+/-)-3-Hydroxyoctanoic Acid-d12; 3-Hydroxyoctanoic Acid-d12

Database IDs

• PubChem SID: 164227008
• PubChem CID: 46781864

CALCULATED PROPERTIES

• Acid pKa: 4.838792
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7228947
• LogD (pH = 7.4): -1.048801
• Log P: 1.4692224
• Molar Refractivity: 41.7911 cm^3
• Polarizability: 16.627449 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H950807

Used in a novel process for preparing β-hydroxy-fatty acids which are useful as base material for lipids A, LB films, cosmetics, liquid crystals etc.

REFERENCES

• Hanahan, D., et al.: J. Mol. Biol., 166, 557 (1983)
• Yang, S., et al.: Biotechnol. Bioeng., 43, 1124 (1983)
• Ramsay, J., et al.: Can. J. Microbiol., 41, 262 (1983)
• Rehm, B., et al.: Intl. J. Biol. Macromol., 25, 3 (1983)