(5E)-6,10-dimethylundeca-5,9-dien-2-one

• ChemBase ID: 119107
• Molecular Formular: C13H22O
• Molecular Mass: 194.31318
• Monoisotopic Mass: 194.16706532
• SMILES: C(=C\CCC(=O)C)(/CCC=C(C)C)\C
• Canonical SMILES: C/C(=C\CCC(=O)C)/CCC=C(C)C
• InChI: InChI=1S/C13H22O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h7,9H,5-6,8,10H2,1-4H3/b12-9+
• InChIKey: HNZUNIKWNYHEJJ-FMIVXFBMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5E)-6,10-dimethylundeca-5,9-dien-2-one
• IUPAC Traditional name: geranylacetone
• Synonyms: (E)-6,10-dimethylundeca-5,9-dien-2-one

Database IDs

• PubChem SID: 162107311
• PubChem CID: 1549778

CALCULATED PROPERTIES

• Acid pKa: 19.598763
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6816754
• LogD (pH = 7.4): 3.6816754
• Log P: 3.6816754
• Molar Refractivity: 63.8259 cm^3
• Polarizability: 24.302942 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds