5-(hex-2-yn-1-yl)oxolan-2-one

• ChemBase ID: 305910
• Molecular Formular: C10H14O2
• Molecular Mass: 166.21696
• Monoisotopic Mass: 166.09937969
• SMILES: C(C#CCC1OC(=O)CC1)CC
• Canonical SMILES: CCCC#CCC1CCC(=O)O1
• InChI: InChI=1S/C10H14O2/c1-2-3-4-5-6-9-7-8-10(11)12-9/h9H,2-3,6-8H2,1H3
• InChIKey: LNUHHJBOQMXWQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(hex-2-yn-1-yl)oxolan-2-one
• IUPAC Traditional name: 5-(hex-2-yn-1-yl)oxolan-2-one
• Synonyms: Tetrahydrolachnophyllum lactone

Database IDs

• CAS Number: 56407-87-5

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.45163
• LogD (pH = 7.4): 2.45163
• Log P: 2.45163
• Molar Refractivity: 47.0163 cm^3
• Polarizability: 18.088457 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil