(9S)-9,10,12-trihydroxyoctadecanoic acid

• ChemBase ID: 184424
• Molecular Formular: C18H36O5
• Molecular Mass: 332.47544
• Monoisotopic Mass: 332.25627425
• SMILES: C(C([C@@H](O)CCCCCCCC(=O)O)O)C(O)CCCCCC
• Canonical SMILES: CCCCCCC(CC([C@H](CCCCCCCC(=O)O)O)O)O
• InChI: InChI=1S/C18H36O5/c1-2-3-4-8-11-15(19)14-17(21)16(20)12-9-6-5-7-10-13-18(22)23/h15-17,19-21H,2-14H2,1H3,(H,22,23)/t15?,16-,17?/m0/s1
• InChIKey: DJKUVMZEGIWUTP-CGZBRXJRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9S)-9,10,12-trihydroxyoctadecanoic acid
• IUPAC Traditional name: (9S)-9,10,12-trihydroxyoctadecanoic acid

Database IDs

• PubChem SID: 164240334
• PubChem CID: 16395971

CALCULATED PROPERTIES

• Acid pKa: 4.6153255
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 2.287656
• LogD (pH = 7.4): 0.5110702
• Log P: 3.2245855
• Molar Refractivity: 90.9425 cm^3
• Polarizability: 36.26947 Å^3
• Polar Surface Area: 97.99 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds