3-pentyl-5-(phenoxymethyl)oxolan-2-one

• ChemBase ID: 183618
• Molecular Formular: C16H22O3
• Molecular Mass: 262.34408
• Monoisotopic Mass: 262.15689456
• SMILES: C1(=O)OC(CC1CCCCC)COc1ccccc1
• Canonical SMILES: CCCCCC1CC(OC1=O)COc1ccccc1
• InChI: InChI=1S/C16H22O3/c1-2-3-5-8-13-11-15(19-16(13)17)12-18-14-9-6-4-7-10-14/h4,6-7,9-10,13,15H,2-3,5,8,11-12H2,1H3
• InChIKey: HPDUUKCYHLISGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-pentyl-5-(phenoxymethyl)oxolan-2-one
• IUPAC Traditional name: 3-pentyl-5-(phenoxymethyl)oxolan-2-one

Database IDs

• PubChem SID: 164239528
• PubChem CID: 4420171

CALCULATED PROPERTIES

• Molar Refractivity: 73.509 cm^3
• Polarizability: 29.454847 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1746287
• LogD (pH = 7.4): 4.1746287
• Log P: 4.1746287

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds