but-2-ynyl 1,3-dioxolane-4-carboxylate;but-3-yn-2-yl 1,3-dioxolane-4-carboxylate;2-fluoroethyl 1,3-dioxolane-4-carboxylate;2-methylbut-3-yn-2-yl 1,3-dioxolane-4-carboxylate;prop-2-ynyl 1,3-dioxolane-4-carboxylate;2,2,3,3-tetrafluoropropyl 1,3-dioxolane-4-carboxylate;2,2,2-trifluoroethyl 1,3-dioxolane-4-carboxylate

C51H64F8O28 — CID 161191618

About but-2-ynyl 1,3-dioxolane-4-carboxylate;but-3-yn-2-yl 1,3-dioxolane-4-carboxylate;2-fluoroethyl 1,3-dioxolane-4-carboxylate;2-methylbut-3-yn-2-yl 1,3-dioxolane-4-carboxylate;prop-2-ynyl 1,3-dioxolane-4-carboxylate;2,2,3,3-tetrafluoropropyl 1,3-dioxolane-4-carboxylate;2,2,2-trifluoroethyl 1,3-dioxolane-4-carboxylate

but-2-ynyl 1,3-dioxolane-4-carboxylate;but-3-yn-2-yl 1,3-dioxolane-4-carboxylate;2-fluoroethyl 1,3-dioxolane-4-carboxylate;2-methylbut-3-yn-2-yl 1,3-dioxolane-4-carboxylate;prop-2-ynyl 1,3-dioxolane-4-carboxylate;2,2,3,3-tetrafluoropropyl 1,3-dioxolane-4-carboxylate;2,2,2-trifluoroethyl 1,3-dioxolane-4-carboxylate (PubChem CID 161191618) has the molecular formula C51H64F8O28 and a molecular weight of 1277.03 g/mol. Its IUPAC name is but-2-ynyl 1,3-dioxolane-4-carboxylate;but-3-yn-2-yl 1,3-dioxolane-4-carboxylate;2-fluoroethyl 1,3-dioxolane-4-carboxylate;2-methylbut-3-yn-2-yl 1,3-dioxolane-4-carboxylate;prop-2-ynyl 1,3-dioxolane-4-carboxylate;2,2,3,3-tetrafluoropropyl 1,3-dioxolane-4-carboxylate;2,2,2-trifluoroethyl 1,3-dioxolane-4-carboxylate.

Molecular Properties

• Compound Name: but-2-ynyl 1,3-dioxolane-4-carboxylate;but-3-yn-2-yl 1,3-dioxolane-4-carboxylate;2-fluoroethyl 1,3-dioxolane-4-carboxylate;2-methylbut-3-yn-2-yl 1,3-dioxolane-4-carboxylate;prop-2-ynyl 1,3-dioxolane-4-carboxylate;2,2,3,3-tetrafluoropropyl 1,3-dioxolane-4-carboxylate;2,2,2-trifluoroethyl 1,3-dioxolane-4-carboxylate
• PubChem CID: 161191618
• Molecular Formula: C51H64F8O28
• Molecular Weight: 1277.03 g/mol
• Exact Mass: 1276.35
• IUPAC Name: but-2-ynyl 1,3-dioxolane-4-carboxylate;but-3-yn-2-yl 1,3-dioxolane-4-carboxylate;2-fluoroethyl 1,3-dioxolane-4-carboxylate;2-methylbut-3-yn-2-yl 1,3-dioxolane-4-carboxylate;prop-2-ynyl 1,3-dioxolane-4-carboxylate;2,2,3,3-tetrafluoropropyl 1,3-dioxolane-4-carboxylate;2,2,2-trifluoroethyl 1,3-dioxolane-4-carboxylate
• SMILES: C#CC(C)(C)OC(=O)C1COCO1.C#CC(C)OC(=O)C1COCO1.C#CCOC(=O)C1COCO1.CC#CCOC(=O)C1COCO1.O=C(OCC(F)(F)C(F)F)C1COCO1.O=C(OCC(F)(F)F)C1COCO1.O=C(OCCF)C1COCO1
• InChI: InChI=1S/C9H12O4.2C8H10O4.C7H8F4O4.C7H8O4.C6H7F3O4.C6H9FO4/c1-4-9(2,3)13-8(10)7-5-11-6-12-7;1-3-6(2)12-8(9)7-4-10-5-11-7;1-2-3-4-11-8(9)7-5-10-6-12-7;8-6(9)7(10,11)2-14-5(12)4-1-13-3-15-4;1-2-3-10-7(8)6-4-9-5-11-6;7-6(8,9)2-12-5(10)4-1-11-3-13-4;7-1-2-10-6(8)5-3-9-4-11-5/h1,7H,5-6H2,2-3H3;1,6-7H,4-5H2,2H3;7H,4-6H2,1H3;4,6H,1-3H2;1,6H,3-5H2;4H,1-3H2;5H,1-4H2
• InChIKey: UTUIPYHAOMEIJP-UHFFFAOYSA-N
• XLogP: 0.84
• TPSA: 313.32 Ų
• H-Bond Acceptors: 28
• Rotatable Bonds: 17
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1277.03
LogP ≤ 5	0.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of but-2-ynyl 1,3-dioxolane-4-carboxylate;but-3-yn-2-yl 1,3-dioxolane-4-carboxylate;2-fluoroethyl 1,3-dioxolane-4-carboxylate;2-methylbut-3-yn-2-yl 1,3-dioxolane-4-carboxylate;prop-2-ynyl 1,3-dioxolane-4-carboxylate;2,2,3,3-tetrafluoropropyl 1,3-dioxolane-4-carboxylate;2,2,2-trifluoroethyl 1,3-dioxolane-4-carboxylate?

The IUPAC name of but-2-ynyl 1,3-dioxolane-4-carboxylate;but-3-yn-2-yl 1,3-dioxolane-4-carboxylate;2-fluoroethyl 1,3-dioxolane-4-carboxylate;2-methylbut-3-yn-2-yl 1,3-dioxolane-4-carboxylate;prop-2-ynyl 1,3-dioxolane-4-carboxylate;2,2,3,3-tetrafluoropropyl 1,3-dioxolane-4-carboxylate;2,2,2-trifluoroethyl 1,3-dioxolane-4-carboxylate (CID 161191618) is but-2-ynyl 1,3-dioxolane-4-carboxylate;but-3-yn-2-yl 1,3-dioxolane-4-carboxylate;2-fluoroethyl 1,3-dioxolane-4-carboxylate;2-methylbut-3-yn-2-yl 1,3-dioxolane-4-carboxylate;prop-2-ynyl 1,3-dioxolane-4-carboxylate;2,2,3,3-tetrafluoropropyl 1,3-dioxolane-4-carboxylate;2,2,2-trifluoroethyl 1,3-dioxolane-4-carboxylate.

What is the SMILES notation for but-2-ynyl 1,3-dioxolane-4-carboxylate;but-3-yn-2-yl 1,3-dioxolane-4-carboxylate;2-fluoroethyl 1,3-dioxolane-4-carboxylate;2-methylbut-3-yn-2-yl 1,3-dioxolane-4-carboxylate;prop-2-ynyl 1,3-dioxolane-4-carboxylate;2,2,3,3-tetrafluoropropyl 1,3-dioxolane-4-carboxylate;2,2,2-trifluoroethyl 1,3-dioxolane-4-carboxylate?

The canonical SMILES for but-2-ynyl 1,3-dioxolane-4-carboxylate;but-3-yn-2-yl 1,3-dioxolane-4-carboxylate;2-fluoroethyl 1,3-dioxolane-4-carboxylate;2-methylbut-3-yn-2-yl 1,3-dioxolane-4-carboxylate;prop-2-ynyl 1,3-dioxolane-4-carboxylate;2,2,3,3-tetrafluoropropyl 1,3-dioxolane-4-carboxylate;2,2,2-trifluoroethyl 1,3-dioxolane-4-carboxylate is C#CC(C)(C)OC(=O)C1COCO1.C#CC(C)OC(=O)C1COCO1.C#CCOC(=O)C1COCO1.CC#CCOC(=O)C1COCO1.O=C(OCC(F)(F)C(F)F)C1COCO1.O=C(OCC(F)(F)F)C1COCO1.O=C(OCCF)C1COCO1.

What is the InChIKey of but-2-ynyl 1,3-dioxolane-4-carboxylate;but-3-yn-2-yl 1,3-dioxolane-4-carboxylate;2-fluoroethyl 1,3-dioxolane-4-carboxylate;2-methylbut-3-yn-2-yl 1,3-dioxolane-4-carboxylate;prop-2-ynyl 1,3-dioxolane-4-carboxylate;2,2,3,3-tetrafluoropropyl 1,3-dioxolane-4-carboxylate;2,2,2-trifluoroethyl 1,3-dioxolane-4-carboxylate?

The InChIKey is UTUIPYHAOMEIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4.2C8H10O4.C7H8F4O4.C7H8O4.C6H7F3O4.C6H9FO4/c1-4-9(2,3)13-8(10)7-5-11-6-12-7;1-3-6(2)12-8(9)7-4-10-5-11-7;1-2-3-4-11-8(9)7-5-10-6-12-7;8-6(9)7(10,11)2-14-5(12)4-1-13-3-15-4;1-2-3-10-7(8)6-4-9-5-11-6;7-6(8,9)2-12-5(10)4-1-11-3-13-4;7-1-2-10-6(8)5-3-9-4-11-5/h1,7H,5-6H2,2-3H3;1,6-7H,4-5H2,2H3;7H,4-6H2,1H3;4,6H,1-3H2;1,6H,3-5H2;4H,1-3H2;5H,1-4H2.

What are the key properties of but-2-ynyl 1,3-dioxolane-4-carboxylate;but-3-yn-2-yl 1,3-dioxolane-4-carboxylate;2-fluoroethyl 1,3-dioxolane-4-carboxylate;2-methylbut-3-yn-2-yl 1,3-dioxolane-4-carboxylate;prop-2-ynyl 1,3-dioxolane-4-carboxylate;2,2,3,3-tetrafluoropropyl 1,3-dioxolane-4-carboxylate;2,2,2-trifluoroethyl 1,3-dioxolane-4-carboxylate?

but-2-ynyl 1,3-dioxolane-4-carboxylate;but-3-yn-2-yl 1,3-dioxolane-4-carboxylate;2-fluoroethyl 1,3-dioxolane-4-carboxylate;2-methylbut-3-yn-2-yl 1,3-dioxolane-4-carboxylate;prop-2-ynyl 1,3-dioxolane-4-carboxylate;2,2,3,3-tetrafluoropropyl 1,3-dioxolane-4-carboxylate;2,2,2-trifluoroethyl 1,3-dioxolane-4-carboxylate has a molecular weight of 1277.03 g/mol, XLogP of 0.84, 17 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for but-2-ynyl 1,3-dioxolane-4-carboxylate;but-3-yn-2-yl 1,3-dioxolane-4-carboxylate;2-fluoroethyl 1,3-dioxolane-4-carboxylate;2-methylbut-3-yn-2-yl 1,3-dioxolane-4-carboxylate;prop-2-ynyl 1,3-dioxolane-4-carboxylate;2,2,3,3-tetrafluoropropyl 1,3-dioxolane-4-carboxylate;2,2,2-trifluoroethyl 1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 161191618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).