2,6-dimethyloct-7-ene-2,3,6-triol

• ChemBase ID: 304477
• Molecular Formular: C10H20O3
• Molecular Mass: 188.264
• Monoisotopic Mass: 188.1412445
• SMILES: CC(C(CCC(C=C)(C)O)O)(C)O
• Canonical SMILES: C=CC(CCC(C(O)(C)C)O)(O)C
• InChI: InChI=1S/C10H20O3/c1-5-10(4,13)7-6-8(11)9(2,3)12/h5,8,11-13H,1,6-7H2,2-4H3
• InChIKey: CNYFGLAROLNGDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyloct-7-ene-2,3,6-triol
• IUPAC Traditional name: 2,6-dimethyloct-7-ene-2,3,6-triol
• Synonyms: 2,6-Dimethyl-7-octene-2,3,6-triol

Database IDs

• CAS Number: 73815-21-1

CALCULATED PROPERTIES

• Acid pKa: 13.789625
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.5070536
• LogD (pH = 7.4): 0.5070535
• Log P: 0.5070536
• Molar Refractivity: 52.5542 cm^3
• Polarizability: 20.76941 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil