(6E,10S)-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-one

• ChemBase ID: 304209
• Molecular Formular: C15H24O2
• Molecular Mass: 236.34986
• Monoisotopic Mass: 236.17763001
• SMILES: CC(=CC(=O)C/C(=C/CC[C@](C=C)(C)O)/C)C
• Canonical SMILES: C=C[C@](CC/C=C(/CC(=O)C=C(C)C)\C)(O)C
• InChI: InChI=1S/C15H24O2/c1-6-15(5,17)9-7-8-13(4)11-14(16)10-12(2)3/h6,8,10,17H,1,7,9,11H2,2-5H3/b13-8+/t15-/m1/s1
• InChIKey: NYBCPVODSGRKRC-XETPBLJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6E,10S)-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-one
• IUPAC Traditional name: (6E,10S)-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-one
• Synonyms: 9-Oxonerolidol

Database IDs

• CAS Number: 58865-88-6

CALCULATED PROPERTIES

• Acid pKa: 16.950338
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.487734
• LogD (pH = 7.4): 3.487734
• Log P: 3.487734
• Molar Refractivity: 74.6273 cm^3
• Polarizability: 28.34223 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil