butyl undecylphosphinate

• ChemBase ID: 2193
• Molecular Formular: C15H33O2P
• Molecular Mass: 276.395081
• Monoisotopic Mass: 276.22181693
• SMILES: C(CCCCCCCCCC)P(=O)OCCCC
• Canonical SMILES: CCCCCCCCCCCP(=O)OCCCC
• InChI: InChI=1S/C15H33O2P/c1-3-5-7-8-9-10-11-12-13-15-18(16)17-14-6-4-2/h18H,3-15H2,1-2H3
• InChIKey: QCBLJDSWVGAXQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl undecylphosphinate
• IUPAC Traditional name: butoxy-oxo-undecylphosphanium
• Synonyms: Undecyl-Phosphinic Acid Butyl Ester

Database IDs

• PubChem SID: 160965646; 46509140
• PubChem CID: 46936391; 6398431

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.7945
• LogD (pH = 7.4): 4.7945
• Log P: 4.7945
• Molar Refractivity: 80.3067 cm^3
• Polarizability: 32.325645 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 6.08
• LOG S: -6.18
• Solubility (Water): 1.83e-04 g/l

DETAILS

DrugBank - DB02457

Drug information: experimental