10-phenyldecanoic acid

• ChemBase ID: 112042
• Molecular Formular: C16H24O2
• Molecular Mass: 248.36056
• Monoisotopic Mass: 248.17763001
• SMILES: OC(=O)CCCCCCCCCc1ccccc1
• Canonical SMILES: OC(=O)CCCCCCCCCc1ccccc1
• InChI: InChI=1S/C16H24O2/c17-16(18)14-10-5-3-1-2-4-7-11-15-12-8-6-9-13-15/h6,8-9,12-13H,1-5,7,10-11,14H2,(H,17,18)
• InChIKey: IISIYJPTBDSIFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-phenyldecanoic acid
• IUPAC Traditional name: 10-phenyldecanoic acid
• Synonyms: omega-PHENYL DECYCLIC ACID

Database IDs

• CAS Number: 18017-73-7
• PubChem SID: 162097153
• PubChem CID: 140324

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.511738
• LogD (pH = 7.4): 2.7526028
• Log P: 5.1675434
• Molar Refractivity: 74.1736 cm^3
• Polarizability: 29.18541 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05222299

MP Biomedicals Rare Chemical collection