12-(2H3)methyl(12,13,13,13-2H4)tridecan-1-ol

• ChemBase ID: 174425
• Molecular Formular: C14H30O
• Molecular Mass: 214.3874
• Monoisotopic Mass: 214.22966558
• SMILES: C(CCCCCCCCCCCO)(C)C
• Canonical SMILES: OCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C14H30O/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-15/h14-15H,3-13H2,1-2H3
• InChIKey: ZXUOFCUEFQCKKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-(^2H₃)methyl(12,13,13,13-^2H₄)tridecan-1-ol
• IUPAC Traditional name: 12-(^2H₃)methyl(12,13,13,13-^2H₄)tridecan-1-ol
• Synonyms: 12-Methyl-1-tridecanol-d7; 12-Methyltridecanol-d7

Database IDs

• PubChem SID: 164230335
• PubChem CID: 71750642

CALCULATED PROPERTIES

• Acid pKa: 16.843943
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.093459
• LogD (pH = 7.4): 5.093459
• Log P: 5.093459
• Molar Refractivity: 68.0925 cm^3
• Polarizability: 27.168322 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - M331172

Labelled 12-Methyltridecanol (M331170). 12-Methyltridecanol is an intermediate in the synthesis of the marine fatty acid (±)-2-Methoxy-13-methyltetradecanoic acid. (±)-2-Methoxy-13-methyltetradecanoic acid is a cytotoxic fatty acid to leukemia cells.

REFERENCES

• Fautz, E., et al.: J. Bacteriol., 140, 852 (1979)
• Yang, Z., et al.: Cancer Res., 60, 505 (1979)
• Carballeira, N., et al.: Prog. Lipid Res., 41, 437 (1979)