hexadecanoic acid; phenylbenzene

• ChemBase ID: 107878
• Molecular Formular: C28H42O2
• Molecular Mass: 410.63188
• Monoisotopic Mass: 410.31848058
• SMILES: c1ccc(cc1)c1ccccc1.CCCCCCCCCCCCCCCC(=O)O
• Canonical SMILES: c1ccc(cc1)c1ccccc1.CCCCCCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C16H32O2.C12H10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;1-3-7-11(8-4-1)12-9-5-2-6-10-12/h2-15H2,1H3,(H,17,18);1-10H
• InChIKey: QIJBOEVLRHQVLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexadecanoic acid; phenylbenzene
• IUPAC Traditional name: diphenyl; palmitic acid
• Synonyms: BIPHENYLYL PALMITATE

Database IDs

• PubChem SID: 162105739
• PubChem CID: 25021303

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.600777
• LogD (pH = 7.4): 3.8416421
• Log P: 6.2565827
• Molar Refractivity: 77.083595 cm^3
• Polarizability: 30.713764 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05205297

MP Biomedicals Rare Chemical collection