(7E,10S)-henicos-7-en-10-ol

• ChemBase ID: 169850
• Molecular Formular: C21H42O
• Molecular Mass: 310.55758
• Monoisotopic Mass: 310.32356596
• SMILES: O[C@@H](CCCCCCCCCCC)C/C=C/CCCCCC
• Canonical SMILES: CCCCCCCCCCC[C@@H](C/C=C/CCCCCC)O
• InChI: InChI=1S/C21H42O/c1-3-5-7-9-11-12-14-16-18-20-21(22)19-17-15-13-10-8-6-4-2/h15,17,21-22H,3-14,16,18-20H2,1-2H3/b17-15+/t21-/m1/s1
• InChIKey: MVLLDSWHNLOGFG-RLHAVTDZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7E,10S)-henicos-7-en-10-ol
• IUPAC Traditional name: (7E,10S)-henicos-7-en-10-ol
• Synonyms: [S-(E)]-7-Heneicosen-10-ol

Database IDs

• CAS Number: 68711-41-1
• PubChem SID: 162263982
• PubChem CID: 14607531

CALCULATED PROPERTIES

• Acid pKa: 18.401257
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 8.051027
• LogD (pH = 7.4): 8.051027
• Log P: 8.051027
• Molar Refractivity: 101.2093 cm^3
• Polarizability: 39.862144 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - H245750

A degradation product of Orlistat (O686500).

REFERENCES

• Stalder, H. et al.: Helv. Chim. Acta, 73, 1022 (1990)