3,6,9,12,15,18-hexaoxanonacos-28-en-1-ol

• ChemBase ID: 169960
• Molecular Formular: C23H46O7
• Molecular Mass: 434.60714
• Monoisotopic Mass: 434.32435381
• SMILES: C=CCCCCCCCCCOCCOCCOCCOCCOCCOCCO
• Canonical SMILES: OCCOCCOCCOCCOCCOCCOCCCCCCCCCC=C
• InChI: InChI=1S/C23H46O7/c1-2-3-4-5-6-7-8-9-10-12-25-14-16-27-18-20-29-22-23-30-21-19-28-17-15-26-13-11-24/h2,24H,1,3-23H2
• InChIKey: XAEYLNCXMUBTLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6,9,12,15,18-hexaoxanonacos-28-en-1-ol
• IUPAC Traditional name: 3,6,9,12,15,18-hexaoxanonacos-28-en-1-ol
• Synonyms: 3,6,9,12,15,18-Hexaoxanonacos-28-en-1-ol

Database IDs

• CAS Number: 130727-48-9
• PubChem SID: 162264092
• PubChem CID: 4112233

CALCULATED PROPERTIES

• Acid pKa: 15.121156
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.3314617
• LogD (pH = 7.4): 3.3314617
• Log P: 3.3314617
• Molar Refractivity: 120.647 cm^3
• Polarizability: 47.639988 Å^3
• Polar Surface Area: 75.61 Å^2
• Rotatable Bonds: 27
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Colourless Oil