(4R,5S)-5-butyl-4-methyloxolan-2-one

• ChemBase ID: 129960
• Molecular Formular: C9H16O2
• Molecular Mass: 156.22214
• Monoisotopic Mass: 156.11502975
• SMILES: O=C1O[C@@H](CCCC)[C@@H](C1)C
• Canonical SMILES: C[C@@H]1CC(=O)O[C@H]1CCCC
• InChI: InChI=1S/C9H16O2/c1-3-4-5-8-7(2)6-9(10)11-8/h7-8H,3-6H2,1-2H3/t7-,8+/m1/s1
• InChIKey: WNVCMFHPRIBNCW-SFYZADRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R,5S)-5-butyl-4-methyloxolan-2-one
• IUPAC Traditional name: trans-3-methyl-4-octanolide
• Synonyms: Trans-3-Methyl-4-octanolide

Database IDs

• PubChem SID: 162224246
• PubChem CID: 11105597
• Chemspider ID: 9280733
• Wikipedia Title: Trans-3-Methyl-4-octanolide

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.342759
• LogD (pH = 7.4): 2.342759
• Log P: 2.342759
• Molar Refractivity: 42.9245 cm^3
• Polarizability: 17.343075 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true