2-hydroxydocosanoic acid

• ChemBase ID: 133037
• Molecular Formular: C22H44O3
• Molecular Mass: 356.58296
• Monoisotopic Mass: 356.32904527
• SMILES: CCCCCCCCCCCCCCCCCCCCC(C(=O)O)O
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCC(C(=O)O)O
• InChI: InChI=1S/C22H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(23)22(24)25/h21,23H,2-20H2,1H3,(H,24,25)
• InChIKey: RPGJJWLCCOPDAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxydocosanoic acid
• IUPAC Traditional name: 2-hydroxy behenic
• Synonyms: 2-Hydroxydocosanoic acid; DL-α-Hydroxybehenic acid

Database IDs

• CAS Number: 13980-14-8
• MDL Number: MFCD00083370
• PubChem SID: 24895726; 162227314
• PubChem CID: 193484

CALCULATED PROPERTIES

• Acid pKa: 4.2555575
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.786676
• LogD (pH = 7.4): 5.0580325
• Log P: 8.052929
• Molar Refractivity: 106.1818 cm^3
• Polarizability: 42.382584 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 20
• 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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (capillary GC)