13-hydroxy-1-oxacyclohexadecan-2-one

• ChemBase ID: 207720
• Molecular Formular: C15H28O3
• Molecular Mass: 256.38102
• Monoisotopic Mass: 256.20384476
• SMILES: C1(=O)OCCCC(O)CCCCCCCCCC1
• Canonical SMILES: OC1CCCOC(=O)CCCCCCCCCC1
• InChI: InChI=1S/C15H28O3/c16-14-10-7-5-3-1-2-4-6-8-12-15(17)18-13-9-11-14/h14,16H,1-13H2
• InChIKey: FDGKLOJAQCXSKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-hydroxy-1-oxacyclohexadecan-2-one
• IUPAC Traditional name: 13-hydroxy-1-oxacyclohexadecan-2-one

Database IDs

• PubChem SID: 164263630
• PubChem CID: 3094319

CALCULATED PROPERTIES

• Acid pKa: 15.258058
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.653088
• LogD (pH = 7.4): 3.653088
• Log P: 3.653088
• Molar Refractivity: 72.5886 cm^3
• Polarizability: 29.011168 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds