1-(2,6-dihydroxyphenyl)dodecan-1-one

• ChemBase ID: 215844
• Molecular Formular: C18H28O3
• Molecular Mass: 292.41312
• Monoisotopic Mass: 292.20384476
• SMILES: c1(C(=O)CCCCCCCCCCC)c(O)cccc1O
• Canonical SMILES: CCCCCCCCCCCC(=O)c1c(O)cccc1O
• InChI: InChI=1S/C18H28O3/c1-2-3-4-5-6-7-8-9-10-12-15(19)18-16(20)13-11-14-17(18)21/h11,13-14,20-21H,2-10,12H2,1H3
• InChIKey: WPFIJMIBEGNIHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-dihydroxyphenyl)dodecan-1-one
• IUPAC Traditional name: 1-(2,6-dihydroxyphenyl)dodecan-1-one

Database IDs

• PubChem SID: 164271754
• PubChem CID: 365016

CALCULATED PROPERTIES

• Acid pKa: 9.969216
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.9254017
• LogD (pH = 7.4): 6.924256
• Log P: 6.9254165
• Molar Refractivity: 86.4585 cm^3
• Polarizability: 33.69149 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds