11-methyldodecanal

• ChemBase ID: 173602
• Molecular Formular: C13H26O
• Molecular Mass: 198.34494
• Monoisotopic Mass: 198.19836545
• SMILES: C(CCCCCCCCCC=O)(C)C
• Canonical SMILES: O=CCCCCCCCCCC(C)C
• InChI: InChI=1S/C13H26O/c1-13(2)11-9-7-5-3-4-6-8-10-12-14/h12-13H,3-11H2,1-2H3
• InChIKey: OUFCBJZGDJFSIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-methyldodecanal
• IUPAC Traditional name: 11-methyldodecanal
• Synonyms: 11-Methyldodecanal

Database IDs

• CAS Number: 92168-98-4
• PubChem SID: 164229512
• PubChem CID: 3085519

CALCULATED PROPERTIES

• Acid pKa: 15.555514
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.606711
• LogD (pH = 7.4): 4.606711
• Log P: 4.606711
• Molar Refractivity: 62.3028 cm^3
• Polarizability: 24.77089 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M303780

11-Methyldodecanal is an intermediate used in the synthesis of biological active sulfonolipids such as: Flavocristamide A, Sulfobacin B and Sulfobacin A (Flavocristamide B).

REFERENCES

• Takuma, S., et al.: Chem. Pharm. Bull., 30, 3147 (1982)
• Kamiyama, T., et al.: J. Antibiot., 48, 924 (1982)