2,6-dimethyloct-7-en-4-one

• ChemBase ID: 167845
• Molecular Formular: C10H18O
• Molecular Mass: 154.24932
• Monoisotopic Mass: 154.1357652
• SMILES: C(CC(=O)CC(C=C)C)(C)C
• Canonical SMILES: C=CC(CC(=O)CC(C)C)C
• InChI: InChI=1S/C10H18O/c1-5-9(4)7-10(11)6-8(2)3/h5,8-9H,1,6-7H2,2-4H3
• InChIKey: VUSBHGLIAQXBSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyloct-7-en-4-one
• IUPAC Traditional name: 2,6-dimethyloct-7-en-4-one
• Synonyms: 2,6-Dimethyl-7-octen-4-one; Dihydro Tagetone

Database IDs

• CAS Number: 1879-00-1
• PubChem SID: 162261978
• PubChem CID: 102706

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1111076
• LogD (pH = 7.4): 3.1111076
• Log P: 3.1111076
• Molar Refractivity: 48.3929 cm^3
• Polarizability: 18.9974 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D453390

A metabolite of Tagetone, an antimicrobial agent against fungi, bacteria and protozoa.

REFERENCES

• Del Rey, B., et al.: Bioorg. Med. Chem. Lett., 9, 2711 (1999)
• Tereschuk, M., et al.: Fitoterapia, 74, 404 (1999)