10-oxo-10-(pyren-1-yl)decanoic acid

• ChemBase ID: 130952
• Molecular Formular: C26H26O3
• Molecular Mass: 386.48284
• Monoisotopic Mass: 386.18819469
• SMILES: c1cc2ccc3ccc(c4c3c2c(c1)cc4)C(=O)CCCCCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCCCCCC(=O)c1ccc2c3c1ccc1c3c(cc2)ccc1
• InChI: InChI=1S/C26H26O3/c27-23(10-5-3-1-2-4-6-11-24(28)29)21-16-14-20-13-12-18-8-7-9-19-15-17-22(21)26(20)25(18)19/h7-9,12-17H,1-6,10-11H2,(H,28,29)
• InChIKey: BYTYFASKKGDQIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-oxo-10-(pyren-1-yl)decanoic acid
• IUPAC Traditional name: 10-oxo-10-(pyren-1-yl)decanoic acid
• Synonyms: 10-(1-Pyrene)-10-ketodecanoic acid

Database IDs

• CAS Number: 104180-30-5
• MDL Number: MFCD00056580
• PubChem SID: 162225230
• PubChem CID: 3770053

CALCULATED PROPERTIES

• Acid pKa: 5.0211167
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.730854
• LogD (pH = 7.4): 3.982823
• Log P: 6.33385
• Molar Refractivity: 115.6247 cm^3
• Polarizability: 48.57132 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter