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

• ChemBase ID: 129959
• Molecular Formular: C11H20O2
• Molecular Mass: 184.2753
• Monoisotopic Mass: 184.14632988
• SMILES: C[C@@H]1[C@@H](CCCCCC)OC(=O)C1
• Canonical SMILES: CCCCCC[C@H]1OC(=O)C[C@@H]1C
• InChI: InChI=1S/C11H20O2/c1-3-4-5-6-7-10-9(2)8-11(12)13-10/h9-10H,3-8H2,1-2H3/t9-,10+/m0/s1
• InChIKey: XNRLAEXLQFIKEY-VHSXEESVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 147254-33-9
• PubChem SID: 162224245
• PubChem CID: 12839888
• Chemspider ID: 24765174
• Wikipedia Title: Trans-3-Methyl-4-decanolide

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2318962
• LogD (pH = 7.4): 3.2318962
• Log P: 3.2318962
• Molar Refractivity: 52.1265 cm^3
• Polarizability: 21.023832 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true