(3S)-3-hydroxytetradecanoic acid

• ChemBase ID: 170949
• Molecular Formular: C14H28O3
• Molecular Mass: 244.37032
• Monoisotopic Mass: 244.20384476
• SMILES: [C@H](CCCCCCCCCCC)(CC(=O)O)O
• Canonical SMILES: CCCCCCCCCCC[C@@H](CC(=O)O)O
• InChI: InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/t13-/m0/s1
• InChIKey: ATRNZOYKSNPPBF-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-hydroxytetradecanoic acid
• IUPAC Traditional name: 3-hydroxy-myristic acid
• Synonyms: (S)-3-Hydroxytetradecanoic Acid; (S)-3-Hydroxy Myristic Acid

Database IDs

• CAS Number: 35683-15-9
• PubChem SID: 164226859
• PubChem CID: 5312869

CALCULATED PROPERTIES

• Acid pKa: 4.67185
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2492006
• LogD (pH = 7.4): 1.4713851
• Log P: 4.1366343
• Molar Refractivity: 69.3971 cm^3
• Polarizability: 27.644499 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ether; Ethyl Acetate
• Apperance: White Solid
• Melting Point: 73-74°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - H948510

One of two major component of bacterial Lipid A .