(2E,5Z)-5,6,7-trimethylocta-2,5-dien-4-one

• ChemBase ID: 129040
• Molecular Formular: C11H18O
• Molecular Mass: 166.26002
• Monoisotopic Mass: 166.1357652
• SMILES: O=C(/C(=C(/C)\C(C)C)/C)/C=C/C
• Canonical SMILES: C/C=C/C(=O)/C(=C(\C(C)C)/C)/C
• InChI: InChI=1S/C11H18O/c1-6-7-11(12)10(5)9(4)8(2)3/h6-8H,1-5H3/b7-6+,10-9-
• InChIKey: QWRGOHMKGNCVAC-KQHSAVHASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E,5Z)-5,6,7-trimethylocta-2,5-dien-4-one
• IUPAC Traditional name: pomarose
• Synonyms: Pomarose

Database IDs

• CAS Number: 357650-26-1
• PubChem SID: 162223341
• PubChem CID: 11030204
• Chemspider ID: 9205378
• Wikipedia Title: Pomarose

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7626352
• LogD (pH = 7.4): 3.7626352
• Log P: 3.7626352
• Molar Refractivity: 54.6259 cm^3
• Polarizability: 20.609564 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 236.2°C
• Density: 0.855 g/cm^3