(1E)-1-(4-hydroxyphenyl)dec-1-en-3-one

• ChemBase ID: 306153
• Molecular Formular: C16H22O2
• Molecular Mass: 246.34468
• Monoisotopic Mass: 246.16197994
• SMILES: c1c(ccc(c1)/C=C/C(=O)CCCCCCC)O
• Canonical SMILES: CCCCCCCC(=O)/C=C/c1ccc(cc1)O
• InChI: InChI=1S/C16H22O2/c1-2-3-4-5-6-7-15(17)11-8-14-9-12-16(18)13-10-14/h8-13,18H,2-7H2,1H3/b11-8+
• InChIKey: OSHSLMUZKCDEDD-DHZHZOJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1E)-1-(4-hydroxyphenyl)dec-1-en-3-one
• IUPAC Traditional name: (1E)-1-(4-hydroxyphenyl)dec-1-en-3-one
• Synonyms: (E)-1-(4-Hydroxyphenyl)dec-1-en-3-one

Database IDs

• CAS Number: 958631-84-0

CALCULATED PROPERTIES

• Acid pKa: 9.042854
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.085402
• LogD (pH = 7.4): 5.0758104
• Log P: 5.0855255
• Molar Refractivity: 76.2238 cm^3
• Polarizability: 29.26958 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder