(9S,10R)-9,10,16-trihydroxyhexadecanoic acid

• ChemBase ID: 125674
• Molecular Formular: C16H32O5
• Molecular Mass: 304.42228
• Monoisotopic Mass: 304.22497412
• SMILES: O=C(O)CCCCCCC[C@H](O)[C@H](O)CCCCCCO
• Canonical SMILES: OCCCCCC[C@H]([C@H](CCCCCCCC(=O)O)O)O
• InChI: InChI=1S/C16H32O5/c17-13-9-5-4-7-11-15(19)14(18)10-6-2-1-3-8-12-16(20)21/h14-15,17-19H,1-13H2,(H,20,21)/t14-,15+/m0/s1
• InChIKey: MEHUJCGAYMDLEL-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9S,10R)-9,10,16-trihydroxyhexadecanoic acid
• IUPAC Traditional name: aleuritic acid
• Synonyms: Aleuritolic acid; Aleuritic acid

Database IDs

• CAS Number: 533-87-9
• PubChem SID: 162220024
• PubChem CID: 222178; 7269316
• Chemspider ID: 5602481
• Wikipedia Title: Aleuritic_acid

CALCULATED PROPERTIES

• Acid pKa: 4.6153255
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.4213526
• LogD (pH = 7.4): -0.3552332
• Log P: 2.358282
• Molar Refractivity: 82.0433 cm^3
• Polarizability: 32.598763 Å^3
• Polar Surface Area: 97.99 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: true