(5Z)-5-(hex-2-yn-1-ylidene)-2,5-dihydrofuran-2-one

• ChemBase ID: 305894
• Molecular Formular: C10H10O2
• Molecular Mass: 162.1852
• Monoisotopic Mass: 162.06807956
• SMILES: C(C#C/C=C/1\OC(=O)C=C1)CC
• Canonical SMILES: CCCC#C/C=C/1\OC(=O)C=C1
• InChI: InChI=1S/C10H10O2/c1-2-3-4-5-6-9-7-8-10(11)12-9/h6-8H,2-3H2,1H3/b9-6-
• InChIKey: PHUPYFCPQIPDNQ-TWGQIWQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5Z)-5-(hex-2-yn-1-ylidene)-2,5-dihydrofuran-2-one
• IUPAC Traditional name: (5Z)-5-(hex-2-yn-1-ylidene)furan-2-one
• Synonyms: (Z)-Lachnophyllum lactone

Database IDs

• CAS Number: 81122-95-4

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5064378
• LogD (pH = 7.4): 2.5064378
• Log P: 2.5064378
• Molar Refractivity: 49.449 cm^3
• Polarizability: 17.602703 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil