10-(2H3)methyl(10,11,11,11-2H4)undecanal

• ChemBase ID: 174554
• Molecular Formular: C12H24O
• Molecular Mass: 184.31836
• Monoisotopic Mass: 184.18271539
• SMILES: C(CCCCCCCCC=O)(C)C
• Canonical SMILES: O=CCCCCCCCCC(C)C
• InChI: InChI=1S/C12H24O/c1-12(2)10-8-6-4-3-5-7-9-11-13/h11-12H,3-10H2,1-2H3
• InChIKey: TUMDWYVQVPWJDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-(^2H₃)methyl(10,11,11,11-^2H₄)undecanal
• IUPAC Traditional name: 10-(^2H₃)methyl(10,11,11,11-^2H₄)undecanal
• Synonyms: 10-Methylundecanal-d7

Database IDs

• PubChem SID: 164230464
• PubChem CID: 71750706

CALCULATED PROPERTIES

• Acid pKa: 15.555514
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1621423
• LogD (pH = 7.4): 4.1621423
• Log P: 4.1621423
• Molar Refractivity: 57.7018 cm^3
• Polarizability: 22.924746 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M338102

Labelled 10-Methylundecanal (M338100). 10-Methylundecanal is an intermediate used in the synthesis of Liposidomycin-B, a nucleoside antibiotic.

REFERENCES

• Kalyanakumar, R., et al.: Med. Chem., 35B, 356 (1996)