15-[(15-hydroxypentadecanoyl)oxy]pentadecanoic acid

• ChemBase ID: 144698
• Molecular Formular: C30H58O5
• Molecular Mass: 498.77852
• Monoisotopic Mass: 498.42842496
• SMILES: C(CCCCCCCO)CCCCCCC(=O)OCCCCCCCCCCCCCCC(=O)O
• Canonical SMILES: OCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C30H58O5/c31-27-23-19-15-11-7-3-1-6-10-14-18-22-26-30(34)35-28-24-20-16-12-8-4-2-5-9-13-17-21-25-29(32)33/h31H,1-28H2,(H,32,33)
• InChIKey: WCQMLLWIWAAQRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 15-[(15-hydroxypentadecanoyl)oxy]pentadecanoic acid
• IUPAC Traditional name: 15-[(15-hydroxypentadecanoyl)oxy]pentadecanoic acid
• Synonyms: 14-Carboxytetradecyl 15-hydroxypentadecanoate; 14-羧基十四烷基 15-羟基十五烷酸酯

Database IDs

• CAS Number: 78651-85-1
• MDL Number: MFCD10565644
• PubChem SID: 162238910; 24879423
• PubChem CID: 5204801

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 8.759336
• LogD (pH = 7.4): 7.0002017
• Log P: 9.415142
• Molar Refractivity: 145.3304 cm^3
• Polarizability: 57.87554 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 30
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: HO(CH2)14CO2(CH2)14CO2H

DETAILS

Sigma Aldrich - 554650

Packaging
5 g in glass bottle