1-(3,4-dihydroxyphenyl)heptadecan-1-one

• ChemBase ID: 119038
• Molecular Formular: C23H38O3
• Molecular Mass: 362.54602
• Monoisotopic Mass: 362.28209508
• SMILES: c1(cc(c(cc1)O)O)C(=O)CCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCC(=O)c1ccc(c(c1)O)O
• InChI: InChI=1S/C23H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(24)20-17-18-22(25)23(26)19-20/h17-19,25-26H,2-16H2,1H3
• InChIKey: RUVBMOMMJNDVKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dihydroxyphenyl)heptadecan-1-one
• IUPAC Traditional name: 1-(3,4-dihydroxyphenyl)heptadecan-1-one
• Synonyms: 1-(3,4-dihydroxyphenyl)heptadecan-1-one

Database IDs

• PubChem SID: 162107264
• PubChem CID: 3812283

CALCULATED PROPERTIES

• Acid pKa: 7.8953047
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 7.8465285
• LogD (pH = 7.4): 7.72881
• Log P: 7.84826
• Molar Refractivity: 109.4635 cm^3
• Polarizability: 42.908787 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false