(5S)-5-butyl-5-ethyloxolan-2-one

• ChemBase ID: 122020
• Molecular Formular: C10H18O2
• Molecular Mass: 170.24872
• Monoisotopic Mass: 170.13067982
• SMILES: O1C(=O)CC[C@]1(CC)CCCC
• Canonical SMILES: CCCC[C@@]1(CC)CCC(=O)O1
• InChI: InChI=1S/C10H18O2/c1-3-5-7-10(4-2)8-6-9(11)12-10/h3-8H2,1-2H3/t10-/m0/s1
• InChIKey: KPODJTXDIIOWSY-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S)-5-butyl-5-ethyloxolan-2-one
• IUPAC Traditional name: (5S)-5-butyl-5-ethyloxolan-2-one
• Synonyms: (S)-5-butyl-5-ethyldihydrofuran-2(3H)-one

Database IDs

• PubChem SID: 162216373
• PubChem CID: 7078387

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7808852
• LogD (pH = 7.4): 2.7808852
• Log P: 2.7808852
• Molar Refractivity: 47.6151 cm^3
• Polarizability: 19.182886 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds