1-oxacycloheptadec-10-en-2-one

• ChemBase ID: 84788
• Molecular Formular: C16H28O2
• Molecular Mass: 252.39232
• Monoisotopic Mass: 252.20893014
• SMILES: O1C(=O)CCCCCCC/C=C\CCCCCC1
• Canonical SMILES: O=C1CCCCCCC/C=C\CCCCCCO1
• InChI: InChI=1S/C16H28O2/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-16/h1,3H,2,4-15H2
• InChIKey: QILMAYXCYBTEDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-oxacycloheptadec-10-en-2-one
• IUPAC Traditional name: 1-oxacycloheptadec-10-en-2-one
• Synonyms: oxacycloheptadec-10-en-2-one

Database IDs

• MDL Number: MFCD01570845
• PubChem SID: 162071904
• PubChem CID: 5355293

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.1224537
• LogD (pH = 7.4): 5.1224537
• Log P: 5.1224537
• Molar Refractivity: 76.6367 cm^3
• Polarizability: 30.00055 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false