methyl 3-cyclobutyl-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate

• ChemBase ID: 247731
• Molecular Formular: C26H25O3P
• Molecular Mass: 416.448661
• Monoisotopic Mass: 416.15413129
• SMILES: C(=P(c1ccccc1)(c1ccccc1)c1ccccc1)(C(=O)C1CCC1)C(=O)OC
• Canonical SMILES: COC(=O)C(=P(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)C1CCC1
• InChI: InChI=1S/C26H25O3P/c1-29-26(28)25(24(27)20-12-11-13-20)30(21-14-5-2-6-15-21,22-16-7-3-8-17-22)23-18-9-4-10-19-23/h2-10,14-20H,11-13H2,1H3
• InChIKey: JPRAQSRPVZNRFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-cyclobutyl-3-oxo-2-(triphenyl-λ^5-phosphanylidene)propanoate
• IUPAC Traditional name: methyl 3-cyclobutyl-3-oxo-2-(triphenyl-λ^5-phosphanylidene)propanoate
• Synonyms: methyl 3-cyclobutyl-3-oxo-2-(triphenyl-$l^{5}-phosphanylidene)propanoate

Database IDs

• PubChem SID: 164303641
• PubChem CID: 71758292

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 8.0529
• LogD (pH = 7.4): 8.0529
• Log P: 8.0529
• Molar Refractivity: 120.285 cm^3
• Polarizability: 47.30027 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 7.373

Product Information

• Purity: 95%