3-methyl-1-oxacyclohexadecan-2-one

• ChemBase ID: 183021
• Molecular Formular: C16H30O2
• Molecular Mass: 254.4082
• Monoisotopic Mass: 254.2245802
• SMILES: C1(=O)OCCCCCCCCCCCCCC1C
• Canonical SMILES: CC1CCCCCCCCCCCCCOC1=O
• InChI: InChI=1S/C16H30O2/c1-15-13-11-9-7-5-3-2-4-6-8-10-12-14-18-16(15)17/h15H,2-14H2,1H3
• InChIKey: SFBRIARRAADNRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-oxacyclohexadecan-2-one
• IUPAC Traditional name: 3-methyl-1-oxacyclohexadecan-2-one

Database IDs

• PubChem SID: 164238931
• PubChem CID: 3664328

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.5827928
• LogD (pH = 7.4): 5.5827928
• Log P: 5.5827928
• Molar Refractivity: 75.4936 cm^3
• Polarizability: 30.238865 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds