6-oxo-6-[(1-phenylnonan-2-yl)oxy]hexanoic acid

• ChemBase ID: 109244
• Molecular Formular: C21H32O4
• Molecular Mass: 348.47638
• Monoisotopic Mass: 348.2300595
• SMILES: CCCCCCCC(Cc1ccccc1)OC(=O)CCCCC(=O)O
• Canonical SMILES: CCCCCCCC(Cc1ccccc1)OC(=O)CCCCC(=O)O
• InChI: InChI=1S/C21H32O4/c1-2-3-4-5-9-14-19(17-18-12-7-6-8-13-18)25-21(24)16-11-10-15-20(22)23/h6-8,12-13,19H,2-5,9-11,14-17H2,1H3,(H,22,23)
• InChIKey: VVTYXEYQVMYNAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-6-[(1-phenylnonan-2-yl)oxy]hexanoic acid
• IUPAC Traditional name: 6-oxo-6-[(1-phenylnonan-2-yl)oxy]hexanoic acid
• Synonyms: BENZYLOCTYL ADIPATE

Database IDs

• PubChem SID: 162106256
• PubChem CID: 22290014

CALCULATED PROPERTIES

• Acid pKa: 4.247421
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.5377107
• LogD (pH = 7.4): 2.8109863
• Log P: 5.8116236
• Molar Refractivity: 98.8235 cm^3
• Polarizability: 39.22433 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05210324

MP Biomedicals Rare Chemical collection