10-(2H3)methyl(10,11,11,11-2H4)undecan-1-ol

• ChemBase ID: 174556
• Molecular Formular: C12H26O
• Molecular Mass: 186.33424
• Monoisotopic Mass: 186.19836545
• SMILES: C(CCCCCCCCCO)(C)C
• Canonical SMILES: OCCCCCCCCCC(C)C
• InChI: InChI=1S/C12H26O/c1-12(2)10-8-6-4-3-5-7-9-11-13/h12-13H,3-11H2,1-2H3
• InChIKey: NQDZCRSUOVPTII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-(^2H₃)methyl(10,11,11,11-^2H₄)undecan-1-ol
• IUPAC Traditional name: 10-(^2H₃)methyl(10,11,11,11-^2H₄)undecan-1-ol
• Synonyms: 10-Methyl-1-undecanol-d7; 10-Methylundecanol-d7

Database IDs

• PubChem SID: 164230466
• PubChem CID: 71750707

CALCULATED PROPERTIES

• Acid pKa: 16.843943
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.204322
• LogD (pH = 7.4): 4.204322
• Log P: 4.204322
• Molar Refractivity: 58.8905 cm^3
• Polarizability: 23.4756 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M338112

Labelled 10-Methylundecanol (M338110). 10-Methylundecanol is an intermediate in the synthesis of Sulfobacin A.

REFERENCES

• Kamiyama, T., et al.: J. Antibiot., 48, 924 (1995)
• Gupta, P., et al.: Tetrahedron Lett., 45, 9641 (1995)