16-oxabicyclo[13.2.0]heptadecan-17-one

• ChemBase ID: 109464
• Molecular Formular: C16H28O2
• Molecular Mass: 252.39232
• Monoisotopic Mass: 252.20893014
• SMILES: O=C1OC2CCCCCCCCCCCCCC12
• Canonical SMILES: O=C1OC2C1CCCCCCCCCCCCC2
• InChI: InChI=1S/C16H28O2/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15(14)18-16/h14-15H,1-13H2
• InChIKey: CBDACFVQPFMYLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 16-oxabicyclo[13.2.0]heptadecan-17-one
• IUPAC Traditional name: 16-oxabicyclo[13.2.0]heptadecan-17-one
• Synonyms: CYCLOPENTADECANOLIDE

Database IDs

• CAS Number: 106-02-5
• PubChem SID: 162095218
• PubChem CID: 11345774

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.3249345
• LogD (pH = 7.4): 5.3249345
• Log P: 5.3249345
• Molar Refractivity: 73.2782 cm^3
• Polarizability: 29.506357 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05211146

MP Biomedicals Rare Chemical collection