1-(6-oxooxan-2-yl)undecyl acetate

• ChemBase ID: 866342
• Molecular Formular: C18H32O4
• Molecular Mass: 312.44428
• Monoisotopic Mass: 312.2300595
• SMILES: CCCCCCCCCCC(OC(=O)C)C1CCCC(=O)O1
• Canonical SMILES: CCCCCCCCCCC(C1CCCC(=O)O1)OC(=O)C
• InChI: InChI=1S/C18H32O4/c1-3-4-5-6-7-8-9-10-12-16(21-15(2)19)17-13-11-14-18(20)22-17/h16-17H,3-14H2,1-2H3
• InChIKey: SPOXUSGCKOQPRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-oxooxan-2-yl)undecyl acetate
• IUPAC Traditional name: 1-(6-oxooxan-2-yl)undecyl acetate
• Synonyms: 6-Acetoxy-5-Hexadecanolide; (6S)-6-[(1R)-1-(乙酰氧基)癸基]四氢-2H-吡喃-2-酮

Database IDs

• CAS Number: 81792-36-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.900557
• LogD (pH = 7.4): 4.900557
• Log P: 4.900557
• Molar Refractivity: 85.7739 cm^3
• Polarizability: 34.68615 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true