prop-2-yn-1-yl 3-methyl-5-oxo-4-pentyloxolane-2-carboxylate

• ChemBase ID: 180655
• Molecular Formular: C14H20O4
• Molecular Mass: 252.3062
• Monoisotopic Mass: 252.13615912
• SMILES: O1C(=O)C(C(C1C(=O)OCC#C)C)CCCCC
• Canonical SMILES: CCCCCC1C(=O)OC(C1C)C(=O)OCC#C
• InChI: InChI=1S/C14H20O4/c1-4-6-7-8-11-10(3)12(18-13(11)15)14(16)17-9-5-2/h2,10-12H,4,6-9H2,1,3H3
• InChIKey: XEZYHXQIKRHOBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-yn-1-yl 3-methyl-5-oxo-4-pentyloxolane-2-carboxylate
• IUPAC Traditional name: prop-2-yn-1-yl 3-methyl-5-oxo-4-pentyloxolane-2-carboxylate

Database IDs

• PubChem SID: 164236565
• PubChem CID: 5235396

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8997018
• LogD (pH = 7.4): 2.8997018
• Log P: 2.8997018
• Molar Refractivity: 65.9374 cm^3
• Polarizability: 26.248703 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds