7-hydroxytetradecanoic acid

• ChemBase ID: 170946
• Molecular Formular: C14H28O3
• Molecular Mass: 244.37032
• Monoisotopic Mass: 244.20384476
• SMILES: C(CCCCCC(CCCCCC(=O)O)O)C
• Canonical SMILES: CCCCCCCC(CCCCCC(=O)O)O
• InChI: InChI=1S/C14H28O3/c1-2-3-4-5-7-10-13(15)11-8-6-9-12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)
• InChIKey: LXFWNUZFODRHJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxytetradecanoic acid
• IUPAC Traditional name: 7-hydroxytetradecanoic acid
• Synonyms: 7-Hydroxytetradecanoic Acid; 7-Hydroxy Myristic Acid

Database IDs

• CAS Number: 70393-63-4
• PubChem SID: 164226856
• PubChem CID: 14454560

CALCULATED PROPERTIES

• Acid pKa: 4.7077127
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1242785
• LogD (pH = 7.4): 1.3465476
• Log P: 3.980727
• Molar Refractivity: 69.5511 cm^3
• Polarizability: 27.644499 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H948490

A hydroxylated fatty acid found in Mucor species.

REFERENCES

• Lu, T., et al.: J. Biol. Chem., 269, 5346 (1994)