6-(heptadecyloxy)-1-hydroxynaphthalene-2-carboxylic acid

• ChemBase ID: 119133
• Molecular Formular: C28H42O4
• Molecular Mass: 442.63068
• Monoisotopic Mass: 442.30830982
• SMILES: c1(c(c2c(cc1)cc(cc2)OCCCCCCCCCCCCCCCCC)O)C(=O)O
• Canonical SMILES: CCCCCCCCCCCCCCCCCOc1ccc2c(c1)ccc(c2O)C(=O)O
• InChI: InChI=1S/C28H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-32-24-18-20-25-23(22-24)17-19-26(27(25)29)28(30)31/h17-20,22,29H,2-16,21H2,1H3,(H,30,31)
• InChIKey: RGGSYEYHPYDYLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(heptadecyloxy)-1-hydroxynaphthalene-2-carboxylic acid
• IUPAC Traditional name: 6-(heptadecyloxy)-1-hydroxynaphthalene-2-carboxylic acid
• Synonyms: 6-(heptadecyloxy)-1-hydroxy-2-naphthoic acid

Database IDs

• PubChem SID: 162107329
• PubChem CID: 3470460

CALCULATED PROPERTIES

• Acid pKa: 2.7027066
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 7.1881957
• LogD (pH = 7.4): 6.4114327
• Log P: 9.91236
• Molar Refractivity: 131.8951 cm^3
• Polarizability: 52.78124 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds